Molecule SMILES: CC1CC=C(C1)C1CC1
Rotational constants A, B, C (GHz): 3.59613, 0.95369, 0.82523
Dipole moment mu (Debye): 0.3077
Isotropic polarizability alpha (Bohr^3): 93.81
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1499.6292
Zero-point vibrational energy (Hartree): 0.206787
Internal energy at 0 K (Hartree): -351.166467
Internal energy at 298.15 K (Hartree): -351.157431
Enthalpy at 298.15 K (Hartree): -351.156487
Free energy at 298.15 K (Hartree): -351.200488
Heat capacity at 298.15 K (cal/mol K): 35.069
Atomization energy at 0 K (kcal/mol): -2222.4467427731
Atomization energy at 298.15 K (kcal/mol): -2237.2189321421
Atomization enthalpy at 298.15 K (kcal/mol): -2250.25982418
Atomization free energy at 298.15 K (kcal/mol): -2068.0544284131