Molecule SMILES: CC(=O)N1C2CC1CC2
Rotational constants A, B, C (GHz): 2.92736, 1.42639, 1.31583
Dipole moment mu (Debye): 3.4925
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1077.5858
Zero-point vibrational energy (Hartree): 0.172304
Internal energy at 0 K (Hartree): -403.165636
Internal energy at 298.15 K (Hartree): -403.157377
Enthalpy at 298.15 K (Hartree): -403.156433
Free energy at 298.15 K (Hartree): -403.199052
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1936.987878601
Atomization energy at 298.15 K (kcal/mol): -1949.580729213
Atomization enthalpy at 298.15 K (kcal/mol): -1960.842633236
Atomization free energy at 298.15 K (kcal/mol): -1801.708233363