Molecule SMILES: OC1CC2CC(=O)N2C1
Rotational constants A, B, C (GHz): 2.56134, 1.71178, 1.47468
Dipole moment mu (Debye): 3.4698
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 965.2321
Zero-point vibrational energy (Hartree): 0.149573
Internal energy at 0 K (Hartree): -439.111851
Internal energy at 298.15 K (Hartree): -439.10427
Enthalpy at 298.15 K (Hartree): -439.103326
Free energy at 298.15 K (Hartree): -439.143846
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1766.9040741871
Atomization energy at 298.15 K (kcal/mol): -1778.1446429041
Atomization enthalpy at 298.15 K (kcal/mol): -1788.220554917
Atomization free energy at 298.15 K (kcal/mol): -1643.84767676