Molecule SMILES: C1OCC2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.76055, 1.56946, 1.44527
Dipole moment mu (Debye): 1.1138
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 956.7565
Zero-point vibrational energy (Hartree): 0.162793
Internal energy at 0 K (Hartree): -385.858586
Internal energy at 298.15 K (Hartree): -385.852122
Enthalpy at 298.15 K (Hartree): -385.851178
Free energy at 298.15 K (Hartree): -385.88906
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1893.2580314091
Atomization energy at 298.15 K (kcal/mol): -1906.0893354411
Atomization enthalpy at 298.15 K (kcal/mol): -1916.758243459
Atomization free energy at 298.15 K (kcal/mol): -1763.125842498