Molecule SMILES: CCC12COC1CO2
Rotational constants A, B, C (GHz): 3.62976, 1.79026, 1.47135
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 916.5693
Zero-point vibrational energy (Hartree): 0.153426
Internal energy at 0 K (Hartree): -384.900451
Internal energy at 298.15 K (Hartree): -384.892777
Enthalpy at 298.15 K (Hartree): -384.891832
Free energy at 298.15 K (Hartree): -384.932545
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1686.700893879
Atomization energy at 298.15 K (kcal/mol): -1697.8831042591
Atomization enthalpy at 298.15 K (kcal/mol): -1707.959016272
Atomization free energy at 298.15 K (kcal/mol): -1566.456364281