Molecule SMILES: CCC12OC1C(C)C2O
Rotational constants A, B, C (GHz): 3.03885, 1.25147, 1.06046
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1237.3159
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -424.200585
Internal energy at 298.15 K (Hartree): -424.191007
Enthalpy at 298.15 K (Hartree): -424.190062
Free energy at 298.15 K (Hartree): -424.234865
Heat capacity at 298.15 K (cal/mol K): 35.91
Atomization energy at 0 K (kcal/mol): -1970.8470092231
Atomization energy at 298.15 K (kcal/mol): -1983.5007282081
Atomization enthalpy at 298.15 K (kcal/mol): -1995.355000727
Atomization free energy at 298.15 K (kcal/mol): -1829.476134122