Molecule SMILES: OC1CC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.10824, 1.69976, 1.35021
Dipole moment mu (Debye): 1.7012
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 985.2867
Zero-point vibrational energy (Hartree): 0.161611
Internal energy at 0 K (Hartree): -385.84735
Internal energy at 298.15 K (Hartree): -385.840248
Enthalpy at 298.15 K (Hartree): -385.839304
Free energy at 298.15 K (Hartree): -385.87842
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1886.2073402851
Atomization energy at 298.15 K (kcal/mol): -1898.638293575
Atomization enthalpy at 298.15 K (kcal/mol): -1909.307201593
Atomization free energy at 298.15 K (kcal/mol): -1756.4491467381