Molecule SMILES: CC1CC2(OCC12)C=O
Rotational constants A, B, C (GHz): 2.78998, 1.38365, 1.0966
Dipole moment mu (Debye): 2.8378
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1152.1077
Zero-point vibrational energy (Hartree): 0.157905
Internal energy at 0 K (Hartree): -423.003405
Internal energy at 298.15 K (Hartree): -422.994746
Enthalpy at 298.15 K (Hartree): -422.993801
Free energy at 298.15 K (Hartree): -423.037237
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1847.4574045171
Atomization energy at 298.15 K (kcal/mol): -1858.9106987851
Atomization enthalpy at 298.15 K (kcal/mol): -1869.5789792941
Atomization free energy at 298.15 K (kcal/mol): -1719.176367156