Molecule SMILES: OCC12CCC1C2C=O
Rotational constants A, B, C (GHz): 2.00329, 1.40848, 1.00095
Dipole moment mu (Debye): 2.8994
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1237.6295
Zero-point vibrational energy (Hartree): 0.158575
Internal energy at 0 K (Hartree): -422.998909
Internal energy at 298.15 K (Hartree): -422.990028
Enthalpy at 298.15 K (Hartree): -422.989084
Free energy at 298.15 K (Hartree): -423.032916
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1844.6361240531
Atomization energy at 298.15 K (kcal/mol): -1855.9501113231
Atomization enthalpy at 298.15 K (kcal/mol): -1866.619019341
Atomization free energy at 298.15 K (kcal/mol): -1716.4649007671