Molecule SMILES: CC1CC=C(C)CC=C1
Rotational constants A, B, C (GHz): 3.05497, 1.14945, 0.9133
Dipole moment mu (Debye): 0.183
Isotropic polarizability alpha (Bohr^3): 94.05
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1384.4027
Zero-point vibrational energy (Hartree): 0.206261
Internal energy at 0 K (Hartree): -351.175395
Internal energy at 298.15 K (Hartree): -351.166024
Enthalpy at 298.15 K (Hartree): -351.165079
Free energy at 298.15 K (Hartree): -351.209366
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -2228.049143125
Atomization energy at 298.15 K (kcal/mol): -2242.6111169791
Atomization enthalpy at 298.15 K (kcal/mol): -2255.651381508
Atomization free energy at 298.15 K (kcal/mol): -2073.625453315