Molecule SMILES: OCC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.14805, 1.52452, 1.0917
Dipole moment mu (Debye): 3.443
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1154.4003
Zero-point vibrational energy (Hartree): 0.15823
Internal energy at 0 K (Hartree): -422.99366
Internal energy at 298.15 K (Hartree): -422.984713
Enthalpy at 298.15 K (Hartree): -422.983769
Free energy at 298.15 K (Hartree): -423.028072
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1841.342329312
Atomization energy at 298.15 K (kcal/mol): -1852.6149009881
Atomization enthalpy at 298.15 K (kcal/mol): -1863.283809006
Atomization free energy at 298.15 K (kcal/mol): -1713.425247171