Molecule SMILES: CC1OC1C1C2CC1O2
Rotational constants A, B, C (GHz): 3.66758, 1.15318, 1.06722
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1189.68
Zero-point vibrational energy (Hartree): 0.158321
Internal energy at 0 K (Hartree): -422.928526
Internal energy at 298.15 K (Hartree): -422.920405
Enthalpy at 298.15 K (Hartree): -422.919461
Free energy at 298.15 K (Hartree): -422.961985
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1800.470158106
Atomization energy at 298.15 K (kcal/mol): -1812.2610522161
Atomization enthalpy at 298.15 K (kcal/mol): -1822.929960234
Atomization free energy at 298.15 K (kcal/mol): -1671.9550598881