Molecule SMILES: [O-]C(=O)C12CC[NH+]1CC2
Rotational constants A, B, C (GHz): 2.67383, 1.44921, 1.37402
Dipole moment mu (Debye): 4.817
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1034.9787
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -439.079809
Internal energy at 298.15 K (Hartree): -439.071847
Enthalpy at 298.15 K (Hartree): -439.070902
Free energy at 298.15 K (Hartree): -439.113344
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1746.7974308091
Atomization energy at 298.15 K (kcal/mol): -1757.798918597
Atomization enthalpy at 298.15 K (kcal/mol): -1767.874203101
Atomization free energy at 298.15 K (kcal/mol): -1624.707397242