Molecule SMILES: O=C1CC2C1C21CCO1
Rotational constants A, B, C (GHz): 3.86125, 1.17436, 1.12342
Dipole moment mu (Debye): 2.995
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1124.0002
Zero-point vibrational energy (Hartree): 0.13545
Internal energy at 0 K (Hartree): -421.791447
Internal energy at 298.15 K (Hartree): -421.783809
Enthalpy at 298.15 K (Hartree): -421.782865
Free energy at 298.15 K (Hartree): -421.824043
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1714.7944718091
Atomization energy at 298.15 K (kcal/mol): -1725.1113472781
Atomization enthalpy at 298.15 K (kcal/mol): -1734.594263286
Atomization free energy at 298.15 K (kcal/mol): -1599.108795096