Molecule SMILES: C1C2OC2C11CC=CC1
Rotational constants A, B, C (GHz): 3.68007, 1.35103, 1.23812
Dipole moment mu (Debye): 1.7661
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1063.7214
Zero-point vibrational energy (Hartree): 0.160257
Internal energy at 0 K (Hartree): -385.860261
Internal energy at 298.15 K (Hartree): -385.852964
Enthalpy at 298.15 K (Hartree): -385.85202
Free energy at 298.15 K (Hartree): -385.891936
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1894.309108984
Atomization energy at 298.15 K (kcal/mol): -1906.617698019
Atomization enthalpy at 298.15 K (kcal/mol): -1917.286606037
Atomization free energy at 298.15 K (kcal/mol): -1764.930558382