Molecule SMILES: CCC1=CC2(CC2)OC1
Rotational constants A, B, C (GHz): 4.14132, 0.9461, 0.87302
Dipole moment mu (Debye): 1.6708
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1435.1744
Zero-point vibrational energy (Hartree): 0.181772
Internal energy at 0 K (Hartree): -387.087227
Internal energy at 298.15 K (Hartree): -387.07813
Enthalpy at 298.15 K (Hartree): -387.077186
Free energy at 298.15 K (Hartree): -387.121567
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -2036.389696764
Atomization energy at 298.15 K (kcal/mol): -2049.3458750871
Atomization enthalpy at 298.15 K (kcal/mol): -2061.200775115
Atomization free energy at 298.15 K (kcal/mol): -1895.3124958751