Molecule SMILES: COC1(C)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.97949, 0.86149, 0.82999
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1463.1613
Zero-point vibrational energy (Hartree): 0.179464
Internal energy at 0 K (Hartree): -424.218431
Internal energy at 298.15 K (Hartree): -424.208421
Enthalpy at 298.15 K (Hartree): -424.207477
Free energy at 298.15 K (Hartree): -424.253938
Heat capacity at 298.15 K (cal/mol K): 36.342
Atomization energy at 0 K (kcal/mol): -1982.0455348371
Atomization energy at 298.15 K (kcal/mol): -1994.428169934
Atomization enthalpy at 298.15 K (kcal/mol): -2006.283069962
Atomization free energy at 298.15 K (kcal/mol): -1841.444613279