Molecule SMILES: C1OC1C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.99595, 1.15693, 1.11604
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1163.9132
Zero-point vibrational energy (Hartree): 0.160974
Internal energy at 0 K (Hartree): -385.833843
Internal energy at 298.15 K (Hartree): -385.826577
Enthalpy at 298.15 K (Hartree): -385.825633
Free energy at 298.15 K (Hartree): -385.865913
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1877.7315762221
Atomization energy at 298.15 K (kcal/mol): -1890.059618036
Atomization enthalpy at 298.15 K (kcal/mol): -1900.728526054
Atomization free energy at 298.15 K (kcal/mol): -1748.6008916751