Molecule SMILES: CN(C=O)C1CC2CC12
Rotational constants A, B, C (GHz): 4.02316, 0.99679, 0.92359
Dipole moment mu (Debye): 4.0323
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1315.7305
Zero-point vibrational energy (Hartree): 0.171634
Internal energy at 0 K (Hartree): -403.139223
Internal energy at 298.15 K (Hartree): -403.130574
Enthalpy at 298.15 K (Hartree): -403.12963
Free energy at 298.15 K (Hartree): -403.17288
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1920.413483384
Atomization energy at 298.15 K (kcal/mol): -1932.761605486
Atomization enthalpy at 298.15 K (kcal/mol): -1944.023509509
Atomization free energy at 298.15 K (kcal/mol): -1785.285067815