Molecule SMILES: COC1(CC1)C(C)C=O
Rotational constants A, B, C (GHz): 2.2313, 1.13593, 1.11756
Dipole moment mu (Debye): 3.1436
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1287.1286
Zero-point vibrational energy (Hartree): 0.178748
Internal energy at 0 K (Hartree): -424.207369
Internal energy at 298.15 K (Hartree): -424.196873
Enthalpy at 298.15 K (Hartree): -424.195929
Free energy at 298.15 K (Hartree): -424.243855
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -1975.1040302791
Atomization energy at 298.15 K (kcal/mol): -1987.1816960021
Atomization enthalpy at 298.15 K (kcal/mol): -1999.03659603
Atomization free energy at 298.15 K (kcal/mol): -1835.117440032