Molecule SMILES: CC1C(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.89743, 1.92552, 1.50205
Dipole moment mu (Debye): 3.4055
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 924.6913
Zero-point vibrational energy (Hartree): 0.152695
Internal energy at 0 K (Hartree): -347.807222
Internal energy at 298.15 K (Hartree): -347.799133
Enthalpy at 298.15 K (Hartree): -347.798189
Free energy at 298.15 K (Hartree): -347.839326
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1764.8747100811
Atomization energy at 298.15 K (kcal/mol): -1775.797131735
Atomization enthalpy at 298.15 K (kcal/mol): -1785.873671257
Atomization free energy at 298.15 K (kcal/mol): -1644.8924792451