Molecule SMILES: CC1(CC2CC12O)C=O
Rotational constants A, B, C (GHz): 2.29077, 1.49194, 1.40051
Dipole moment mu (Debye): 3.5873
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1062.1983
Zero-point vibrational energy (Hartree): 0.156817
Internal energy at 0 K (Hartree): -423.003584
Internal energy at 298.15 K (Hartree): -422.994521
Enthalpy at 298.15 K (Hartree): -422.993576
Free energy at 298.15 K (Hartree): -423.037009
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1847.5697286281
Atomization energy at 298.15 K (kcal/mol): -1858.7695092601
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4377897691
Atomization free energy at 298.15 K (kcal/mol): -1719.0332951041