Molecule SMILES: CCC12OC1CC(C)=C2
Rotational constants A, B, C (GHz): 3.2386, 1.14579, 0.94964
Dipole moment mu (Debye): 1.8732
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1335.5778
Zero-point vibrational energy (Hartree): 0.181423
Internal energy at 0 K (Hartree): -387.098496
Internal energy at 298.15 K (Hartree): -387.08937
Enthalpy at 298.15 K (Hartree): -387.088426
Free energy at 298.15 K (Hartree): -387.132219
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -2043.4610956851
Atomization energy at 298.15 K (kcal/mol): -2056.399076247
Atomization enthalpy at 298.15 K (kcal/mol): -2068.253976275
Atomization free energy at 298.15 K (kcal/mol): -1901.996721743