Molecule SMILES: CC1=C2C3OC3C2CC1
Rotational constants A, B, C (GHz): 2.80979, 1.60273, 1.17574
Dipole moment mu (Debye): 1.5293
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1088.1732
Zero-point vibrational energy (Hartree): 0.159667
Internal energy at 0 K (Hartree): -385.839987
Internal energy at 298.15 K (Hartree): -385.83226
Enthalpy at 298.15 K (Hartree): -385.831316
Free energy at 298.15 K (Hartree): -385.872053
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1881.5869915181
Atomization energy at 298.15 K (kcal/mol): -1893.6257516831
Atomization enthalpy at 298.15 K (kcal/mol): -1904.294659701
Atomization free energy at 298.15 K (kcal/mol): -1752.453796935