Molecule SMILES: CC1=CC2C3OC2C3C1
Rotational constants A, B, C (GHz): 4.3579, 1.29152, 1.12988
Dipole moment mu (Debye): 2.3426
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1114.6021
Zero-point vibrational energy (Hartree): 0.160533
Internal energy at 0 K (Hartree): -385.842203
Internal energy at 298.15 K (Hartree): -385.834992
Enthalpy at 298.15 K (Hartree): -385.834048
Free energy at 298.15 K (Hartree): -385.873534
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1882.977551462
Atomization energy at 298.15 K (kcal/mol): -1895.3401062711
Atomization enthalpy at 298.15 K (kcal/mol): -1906.009014289
Atomization free energy at 298.15 K (kcal/mol): -1753.3831377641