Molecule SMILES: OC1CC(C=O)C2NC12
Rotational constants A, B, C (GHz): 3.4105, 1.12303, 0.96277
Dipole moment mu (Debye): 2.9584
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1217.9725
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -439.075398
Internal energy at 298.15 K (Hartree): -439.067213
Enthalpy at 298.15 K (Hartree): -439.066269
Free energy at 298.15 K (Hartree): -439.108788
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1744.0294886101
Atomization energy at 298.15 K (kcal/mol): -1754.8910418911
Atomization enthalpy at 298.15 K (kcal/mol): -1764.966953904
Atomization free energy at 298.15 K (kcal/mol): -1621.8484662381