Molecule SMILES: CC12C3OC3C1CC2O
Rotational constants A, B, C (GHz): 2.08932, 1.95874, 1.60412
Dipole moment mu (Debye): 2.764
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 966.1457
Zero-point vibrational energy (Hartree): 0.158915
Internal energy at 0 K (Hartree): -422.966737
Internal energy at 298.15 K (Hartree): -422.958919
Enthalpy at 298.15 K (Hartree): -422.957975
Free energy at 298.15 K (Hartree): -422.998457
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1824.4479045051
Atomization energy at 298.15 K (kcal/mol): -1836.428933842
Atomization enthalpy at 298.15 K (kcal/mol): -1847.09784186
Atomization free energy at 298.15 K (kcal/mol): -1694.841568136