Molecule SMILES: O=C1OC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.18405, 1.67794, 1.49695
Dipole moment mu (Debye): 4.4693
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 927.6424
Zero-point vibrational energy (Hartree): 0.137768
Internal energy at 0 K (Hartree): -421.776705
Internal energy at 298.15 K (Hartree): -421.770237
Enthalpy at 298.15 K (Hartree): -421.769293
Free energy at 298.15 K (Hartree): -421.807261
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1705.543734131
Atomization energy at 298.15 K (kcal/mol): -1716.59479513
Atomization enthalpy at 298.15 K (kcal/mol): -1726.077711138
Atomization free energy at 298.15 K (kcal/mol): -1588.577939058