Molecule SMILES: C1C2CC3C=CCOC123
Rotational constants A, B, C (GHz): 2.90284, 1.84658, 1.3335
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 987.7281
Zero-point vibrational energy (Hartree): 0.161423
Internal energy at 0 K (Hartree): -385.864327
Internal energy at 298.15 K (Hartree): -385.857281
Enthalpy at 298.15 K (Hartree): -385.856337
Free energy at 298.15 K (Hartree): -385.895513
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1896.8605605781
Atomization energy at 298.15 K (kcal/mol): -1909.3266543721
Atomization enthalpy at 298.15 K (kcal/mol): -1919.99556239
Atomization free energy at 298.15 K (kcal/mol): -1767.1751580751