Molecule SMILES: OC1C=CC=CC2CC12
Rotational constants A, B, C (GHz): 2.47241, 1.68934, 1.17209
Dipole moment mu (Debye): 0.9481
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1080.2462
Zero-point vibrational energy (Hartree): 0.160943
Internal energy at 0 K (Hartree): -385.881165
Internal energy at 298.15 K (Hartree): -385.873258
Enthalpy at 298.15 K (Hartree): -385.872314
Free energy at 298.15 K (Hartree): -385.913537
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1907.4265571201
Atomization energy at 298.15 K (kcal/mol): -1919.3523656651
Atomization enthalpy at 298.15 K (kcal/mol): -1930.021273683
Atomization free energy at 298.15 K (kcal/mol): -1778.4853802911