Molecule SMILES: CC1=CCC2OC12CO
Rotational constants A, B, C (GHz): 2.50069, 1.60377, 1.11272
Dipole moment mu (Debye): 1.803
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1123.4806
Zero-point vibrational energy (Hartree): 0.158569
Internal energy at 0 K (Hartree): -423.019364
Internal energy at 298.15 K (Hartree): -423.010656
Enthalpy at 298.15 K (Hartree): -423.009712
Free energy at 298.15 K (Hartree): -423.0526
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1857.4718206481
Atomization energy at 298.15 K (kcal/mol): -1868.894366975
Atomization enthalpy at 298.15 K (kcal/mol): -1879.563274993
Atomization free energy at 298.15 K (kcal/mol): -1728.816787923