Molecule SMILES: OC1CC11C2NC1C2=O
Rotational constants A, B, C (GHz): 3.72805, 1.23234, 1.11069
Dipole moment mu (Debye): 2.7361
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1093.9149
Zero-point vibrational energy (Hartree): 0.123689
Internal energy at 0 K (Hartree): -437.791048
Internal energy at 298.15 K (Hartree): -437.783323
Enthalpy at 298.15 K (Hartree): -437.782379
Free energy at 298.15 K (Hartree): -437.823288
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1565.939924374
Atomization energy at 298.15 K (kcal/mol): -1575.313026307
Atomization enthalpy at 298.15 K (kcal/mol): -1584.20294631
Atomization free energy at 298.15 K (kcal/mol): -1456.408228424