Molecule SMILES: CC1=C(C)CC2OC2C1
Rotational constants A, B, C (GHz): 2.48276, 1.52738, 1.0496
Dipole moment mu (Debye): 1.8402
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1204.8646
Zero-point vibrational energy (Hartree): 0.182294
Internal energy at 0 K (Hartree): -387.102046
Internal energy at 298.15 K (Hartree): -387.093046
Enthalpy at 298.15 K (Hartree): -387.092102
Free energy at 298.15 K (Hartree): -387.135727
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -2045.688752635
Atomization energy at 298.15 K (kcal/mol): -2058.7057993311
Atomization enthalpy at 298.15 K (kcal/mol): -2070.560699359
Atomization free energy at 298.15 K (kcal/mol): -1904.198023315