Molecule SMILES: CC1CCCOC1C=O
Rotational constants A, B, C (GHz): 1.84416, 1.80223, 1.16988
Dipole moment mu (Debye): 2.8076
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1154.4789
Zero-point vibrational energy (Hartree): 0.182889
Internal energy at 0 K (Hartree): -424.245628
Internal energy at 298.15 K (Hartree): -424.236797
Enthalpy at 298.15 K (Hartree): -424.235853
Free energy at 298.15 K (Hartree): -424.279036
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1999.1118971101
Atomization energy at 298.15 K (kcal/mol): -2012.2343653181
Atomization enthalpy at 298.15 K (kcal/mol): -2024.0892653461
Atomization free energy at 298.15 K (kcal/mol): -1857.1938341611