Molecule SMILES: CC12C3C4C3C3C1C2C43
Rotational constants A, B, C (GHz): 3.28315, 1.99507, 1.71768
Dipole moment mu (Debye): 0.0963
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 874.3116
Zero-point vibrational energy (Hartree): 0.161625
Internal energy at 0 K (Hartree): -348.699733
Internal energy at 298.15 K (Hartree): -348.693451
Enthalpy at 298.15 K (Hartree): -348.692507
Free energy at 298.15 K (Hartree): -348.729862
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1930.252196995
Atomization energy at 298.15 K (kcal/mol): -1943.1983351741
Atomization enthalpy at 298.15 K (kcal/mol): -1953.867243192
Atomization free energy at 298.15 K (kcal/mol): -1800.1595411511