Molecule SMILES: COC1CC1OCC=O
Rotational constants A, B, C (GHz): 2.2183, 1.28794, 0.88617
Dipole moment mu (Debye): 3.3617
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1320.7643
Zero-point vibrational energy (Hartree): 0.155319
Internal energy at 0 K (Hartree): -460.119686
Internal energy at 298.15 K (Hartree): -460.109704
Enthalpy at 298.15 K (Hartree): -460.10876
Free energy at 298.15 K (Hartree): -460.156232
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1783.7489257831
Atomization energy at 298.15 K (kcal/mol): -1794.371398135
Atomization enthalpy at 298.15 K (kcal/mol): -1805.040306153
Atomization free energy at 298.15 K (kcal/mol): -1656.914924176