Molecule SMILES: O=C1CC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.49938, 1.79347, 1.25227
Dipole moment mu (Debye): 2.8037
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1041.5677
Zero-point vibrational energy (Hartree): 0.160379
Internal energy at 0 K (Hartree): -385.903592
Internal energy at 298.15 K (Hartree): -385.895963
Enthalpy at 298.15 K (Hartree): -385.895019
Free energy at 298.15 K (Hartree): -385.935678
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1921.4997014631
Atomization energy at 298.15 K (kcal/mol): -1933.5999575101
Atomization enthalpy at 298.15 K (kcal/mol): -1944.268865528
Atomization free energy at 298.15 K (kcal/mol): -1792.37905706