Molecule SMILES: CC1CC=CC=CC1C
Rotational constants A, B, C (GHz): 2.25275, 1.52016, 1.15787
Dipole moment mu (Debye): 0.5559
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1202.7614
Zero-point vibrational energy (Hartree): 0.206977
Internal energy at 0 K (Hartree): -351.176419
Internal energy at 298.15 K (Hartree): -351.167255
Enthalpy at 298.15 K (Hartree): -351.166311
Free energy at 298.15 K (Hartree): -351.210056
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -2228.6917123411
Atomization energy at 298.15 K (kcal/mol): -2243.3835805581
Atomization enthalpy at 298.15 K (kcal/mol): -2256.424472596
Atomization free energy at 298.15 K (kcal/mol): -2074.0584345251