Molecule SMILES: C1CC1C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.77701, 1.20985, 1.01996
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1196.2988
Zero-point vibrational energy (Hartree): 0.160328
Internal energy at 0 K (Hartree): -385.858885
Internal energy at 298.15 K (Hartree): -385.851276
Enthalpy at 298.15 K (Hartree): -385.850332
Free energy at 298.15 K (Hartree): -385.891305
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1893.4456566001
Atomization energy at 298.15 K (kcal/mol): -1905.5584628271
Atomization enthalpy at 298.15 K (kcal/mol): -1916.227370845
Atomization free energy at 298.15 K (kcal/mol): -1764.5346002031