Molecule SMILES: OC1CC11CCN1C=O
Rotational constants A, B, C (GHz): 3.12041, 1.11774, 0.95615
Dipole moment mu (Debye): 4.5481
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1252.5812
Zero-point vibrational energy (Hartree): 0.146546
Internal energy at 0 K (Hartree): -439.068423
Internal energy at 298.15 K (Hartree): -439.059508
Enthalpy at 298.15 K (Hartree): -439.058564
Free energy at 298.15 K (Hartree): -439.102765
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1739.6526133351
Atomization energy at 298.15 K (kcal/mol): -1750.0560850461
Atomization enthalpy at 298.15 K (kcal/mol): -1760.131997059
Atomization free energy at 298.15 K (kcal/mol): -1618.0689795311