Molecule SMILES: CC1CC11COC1C=O
Rotational constants A, B, C (GHz): 2.1795, 1.42537, 1.08651
Dipole moment mu (Debye): 2.5014
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1191.6763
Zero-point vibrational energy (Hartree): 0.156833
Internal energy at 0 K (Hartree): -422.998327
Internal energy at 298.15 K (Hartree): -422.989116
Enthalpy at 298.15 K (Hartree): -422.988172
Free energy at 298.15 K (Hartree): -423.032986
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1844.2709138151
Atomization energy at 298.15 K (kcal/mol): -1855.3778231151
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0467311331
Atomization free energy at 298.15 K (kcal/mol): -1716.5088263971