Molecule SMILES: C1OC2C1C21CC=CC1
Rotational constants A, B, C (GHz): 3.99578, 1.29575, 1.15559
Dipole moment mu (Debye): 1.5965
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1100.681
Zero-point vibrational energy (Hartree): 0.160676
Internal energy at 0 K (Hartree): -385.852005
Internal energy at 298.15 K (Hartree): -385.844702
Enthalpy at 298.15 K (Hartree): -385.843757
Free energy at 298.15 K (Hartree): -385.883904
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1889.1283946801
Atomization energy at 298.15 K (kcal/mol): -1901.4332186611
Atomization enthalpy at 298.15 K (kcal/mol): -1912.10149917
Atomization free energy at 298.15 K (kcal/mol): -1759.890406094