Molecule SMILES: CCC12CC1(C)CC=C2
Rotational constants A, B, C (GHz): 2.43661, 1.45812, 1.09546
Dipole moment mu (Debye): 0.2505
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1235.2691
Zero-point vibrational energy (Hartree): 0.205587
Internal energy at 0 K (Hartree): -351.167311
Internal energy at 298.15 K (Hartree): -351.158046
Enthalpy at 298.15 K (Hartree): -351.157102
Free energy at 298.15 K (Hartree): -351.20081
Heat capacity at 298.15 K (cal/mol K): 36.364
Atomization energy at 0 K (kcal/mol): -2222.976360369
Atomization energy at 298.15 K (kcal/mol): -2237.6048501771
Atomization enthalpy at 298.15 K (kcal/mol): -2250.645742215
Atomization free energy at 298.15 K (kcal/mol): -2068.256486311