Molecule SMILES: C1CC1CC(=N)NC=O
Rotational constants A, B, C (GHz): 3.71137, 0.87333, 0.73352
Dipole moment mu (Debye): 4.9813
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1525.4107
Zero-point vibrational energy (Hartree): 0.159699
Internal energy at 0 K (Hartree): -419.228172
Internal energy at 298.15 K (Hartree): -419.218974
Enthalpy at 298.15 K (Hartree): -419.21803
Free energy at 298.15 K (Hartree): -419.263245
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1827.625610081
Atomization energy at 298.15 K (kcal/mol): -1838.7400494891
Atomization enthalpy at 298.15 K (kcal/mol): -1849.408957507
Atomization free energy at 298.15 K (kcal/mol): -1699.763121223