Molecule SMILES: [O-]C(=O)C1CC2(C[NH2+]2)C1
Rotational constants A, B, C (GHz): 3.58001, 1.19463, 1.06308
Dipole moment mu (Debye): 5.4288
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1152.2877
Zero-point vibrational energy (Hartree): 0.148612
Internal energy at 0 K (Hartree): -439.079233
Internal energy at 298.15 K (Hartree): -439.071234
Enthalpy at 298.15 K (Hartree): -439.07029
Free energy at 298.15 K (Hartree): -439.111947
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1746.4359856251
Atomization energy at 298.15 K (kcal/mol): -1757.41425558
Atomization enthalpy at 298.15 K (kcal/mol): -1767.490167593
Atomization free energy at 298.15 K (kcal/mol): -1623.830767169