Molecule SMILES: COC1(C)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.64708, 1.27126, 1.01374
Dipole moment mu (Debye): 2.3489
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1256.5941
Zero-point vibrational energy (Hartree): 0.178377
Internal energy at 0 K (Hartree): -424.221708
Internal energy at 298.15 K (Hartree): -424.211188
Enthalpy at 298.15 K (Hartree): -424.210244
Free energy at 298.15 K (Hartree): -424.256766
Heat capacity at 298.15 K (cal/mol K): 38.172
Atomization energy at 0 K (kcal/mol): -1984.10188183
Atomization energy at 298.15 K (kcal/mol): -1996.1644873371
Atomization enthalpy at 298.15 K (kcal/mol): -2008.019387365
Atomization free energy at 298.15 K (kcal/mol): -1843.2192087311