Molecule SMILES: COC1(CC1)CCC=O
Rotational constants A, B, C (GHz): 2.85833, 0.84875, 0.72761
Dipole moment mu (Debye): 3.2048
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1595.1746
Zero-point vibrational energy (Hartree): 0.179313
Internal energy at 0 K (Hartree): -424.211456
Internal energy at 298.15 K (Hartree): -424.201214
Enthalpy at 298.15 K (Hartree): -424.20027
Free energy at 298.15 K (Hartree): -424.247776
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -1977.6686595621
Atomization energy at 298.15 K (kcal/mol): -1989.905712571
Atomization enthalpy at 298.15 K (kcal/mol): -2001.760612599
Atomization free energy at 298.15 K (kcal/mol): -1837.577902821