Molecule SMILES: [O-]C(=O)C1CC11C[NH2+]C1
Rotational constants A, B, C (GHz): 3.9666, 1.11072, 0.99617
Dipole moment mu (Debye): 5.4898
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1207.9006
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -439.110476
Internal energy at 298.15 K (Hartree): -439.102288
Enthalpy at 298.15 K (Hartree): -439.101344
Free energy at 298.15 K (Hartree): -439.143391
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1766.0412493121
Atomization energy at 298.15 K (kcal/mol): -1776.900920066
Atomization enthalpy at 298.15 K (kcal/mol): -1786.976832079
Atomization free energy at 298.15 K (kcal/mol): -1643.562160165