Molecule SMILES: C1CC23C4OC2C4C3=C1
Rotational constants A, B, C (GHz): 4.1419, 1.5564, 1.30624
Dipole moment mu (Debye): 1.4541
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 970.1644
Zero-point vibrational energy (Hartree): 0.136934
Internal energy at 0 K (Hartree): -384.572929
Internal energy at 298.15 K (Hartree): -384.566393
Enthalpy at 298.15 K (Hartree): -384.565449
Free energy at 298.15 K (Hartree): -384.603842
Heat capacity at 298.15 K (cal/mol K): 26.873
Atomization energy at 0 K (kcal/mol): -1714.34831291
Atomization energy at 298.15 K (kcal/mol): -1725.3573308061
Atomization enthalpy at 298.15 K (kcal/mol): -1734.840246814
Atomization free energy at 298.15 K (kcal/mol): -1597.862562222