Molecule SMILES: COC(C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.28201, 1.29262, 0.99909
Dipole moment mu (Debye): 2.1137
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1285.2081
Zero-point vibrational energy (Hartree): 0.179654
Internal energy at 0 K (Hartree): -424.220793
Internal energy at 298.15 K (Hartree): -424.210629
Enthalpy at 298.15 K (Hartree): -424.209685
Free energy at 298.15 K (Hartree): -424.25609
Heat capacity at 298.15 K (cal/mol K): 36.83
Atomization energy at 0 K (kcal/mol): -1983.5277110951
Atomization energy at 298.15 K (kcal/mol): -1995.813709806
Atomization enthalpy at 298.15 K (kcal/mol): -2007.668609834
Atomization free energy at 298.15 K (kcal/mol): -1842.7950126471