Molecule SMILES: OC1CC2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.80334, 1.46234, 1.35377
Dipole moment mu (Debye): 1.4515
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 998.3555
Zero-point vibrational energy (Hartree): 0.161977
Internal energy at 0 K (Hartree): -385.864635
Internal energy at 298.15 K (Hartree): -385.857789
Enthalpy at 298.15 K (Hartree): -385.856845
Free energy at 298.15 K (Hartree): -385.895484
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1897.0538333501
Atomization energy at 298.15 K (kcal/mol): -1909.6454289441
Atomization enthalpy at 298.15 K (kcal/mol): -1920.314336962
Atomization free energy at 298.15 K (kcal/mol): -1767.1569603141