Molecule SMILES: CC1(CO)NC1C1CC1
Rotational constants A, B, C (GHz): 2.68489, 1.00529, 0.89201
Dipole moment mu (Debye): 1.4226
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1435.9452
Zero-point vibrational energy (Hartree): 0.192974
Internal energy at 0 K (Hartree): -404.307145
Internal energy at 298.15 K (Hartree): -404.296938
Enthalpy at 298.15 K (Hartree): -404.295994
Free energy at 298.15 K (Hartree): -404.342755
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -2025.443429768
Atomization energy at 298.15 K (kcal/mol): -2038.590998336
Atomization enthalpy at 298.15 K (kcal/mol): -2051.038894369
Atomization free energy at 298.15 K (kcal/mol): -1878.169577504