Molecule SMILES: CC1=C(C)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.2515, 1.54297, 1.34369
Dipole moment mu (Debye): 2.7075
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1092.9737
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -385.896869
Internal energy at 298.15 K (Hartree): -385.888263
Enthalpy at 298.15 K (Hartree): -385.887319
Free energy at 298.15 K (Hartree): -385.929952
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1917.280958456
Atomization energy at 298.15 K (kcal/mol): -1928.7681382101
Atomization enthalpy at 298.15 K (kcal/mol): -1939.437046228
Atomization free energy at 298.15 K (kcal/mol): -1788.7859405261