Molecule SMILES: CC1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 2.89842, 1.82769, 1.62249
Dipole moment mu (Debye): 1.6682
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 924.0199
Zero-point vibrational energy (Hartree): 0.161369
Internal energy at 0 K (Hartree): -385.850429
Internal energy at 298.15 K (Hartree): -385.843589
Enthalpy at 298.15 K (Hartree): -385.842645
Free energy at 298.15 K (Hartree): -385.881187
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1888.1394404961
Atomization energy at 298.15 K (kcal/mol): -1900.7348011441
Atomization enthalpy at 298.15 K (kcal/mol): -1911.403709162
Atomization free energy at 298.15 K (kcal/mol): -1758.1854641411