Molecule SMILES: CC12C3C1C1OC3C2=C1
Rotational constants A, B, C (GHz): 3.71382, 1.84662, 1.78505
Dipole moment mu (Debye): 3.0836
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 837.8578
Zero-point vibrational energy (Hartree): 0.136054
Internal energy at 0 K (Hartree): -384.564965
Internal energy at 298.15 K (Hartree): -384.558235
Enthalpy at 298.15 K (Hartree): -384.557291
Free energy at 298.15 K (Hartree): -384.595538
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1709.350831234
Atomization energy at 298.15 K (kcal/mol): -1720.2381123841
Atomization enthalpy at 298.15 K (kcal/mol): -1729.721028392
Atomization free energy at 298.15 K (kcal/mol): -1592.651727486