Molecule SMILES: CC1CC2COC12C=O
Rotational constants A, B, C (GHz): 2.07274, 1.6721, 1.31875
Dipole moment mu (Debye): 2.5982
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1077.0843
Zero-point vibrational energy (Hartree): 0.158003
Internal energy at 0 K (Hartree): -423.005541
Internal energy at 298.15 K (Hartree): -422.996906
Enthalpy at 298.15 K (Hartree): -422.995962
Free energy at 298.15 K (Hartree): -423.039053
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1848.7977637411
Atomization energy at 298.15 K (kcal/mol): -1860.2661182251
Atomization enthalpy at 298.15 K (kcal/mol): -1870.9350262431
Atomization free energy at 298.15 K (kcal/mol): -1720.3159235001