Molecule SMILES: CC1(NCC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.60979, 1.28563, 1.17143
Dipole moment mu (Debye): 2.5168
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1175.2385
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -403.1288
Internal energy at 298.15 K (Hartree): -403.119678
Enthalpy at 298.15 K (Hartree): -403.118734
Free energy at 298.15 K (Hartree): -403.162947
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1913.872957077
Atomization energy at 298.15 K (kcal/mol): -1925.9242674221
Atomization enthalpy at 298.15 K (kcal/mol): -1937.186171445
Atomization free energy at 298.15 K (kcal/mol): -1779.052020918