Molecule SMILES: CCC1=CCC2OC12C
Rotational constants A, B, C (GHz): 2.55073, 1.43206, 1.07024
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1215.1596
Zero-point vibrational energy (Hartree): 0.181687
Internal energy at 0 K (Hartree): -387.095431
Internal energy at 298.15 K (Hartree): -387.08637
Enthalpy at 298.15 K (Hartree): -387.085426
Free energy at 298.15 K (Hartree): -387.129056
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -2041.5377806001
Atomization energy at 298.15 K (kcal/mol): -2054.5165492471
Atomization enthalpy at 298.15 K (kcal/mol): -2066.371449275
Atomization free energy at 298.15 K (kcal/mol): -1900.0119107761