Molecule SMILES: CC1(C)C2COC12C=O
Rotational constants A, B, C (GHz): 2.28315, 1.5667, 1.18323
Dipole moment mu (Debye): 4.4623
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1120.5903
Zero-point vibrational energy (Hartree): 0.157008
Internal energy at 0 K (Hartree): -422.996108
Internal energy at 298.15 K (Hartree): -422.98714
Enthalpy at 298.15 K (Hartree): -422.986196
Free energy at 298.15 K (Hartree): -423.029375
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1842.8784713441
Atomization energy at 298.15 K (kcal/mol): -1854.1378653311
Atomization enthalpy at 298.15 K (kcal/mol): -1864.806773349
Atomization free energy at 298.15 K (kcal/mol): -1714.2428913981