Molecule SMILES: CC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.53891, 1.95433, 1.79709
Dipole moment mu (Debye): 0.2969
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 866.0691
Zero-point vibrational energy (Hartree): 0.180283
Internal energy at 0 K (Hartree): -311.892228
Internal energy at 298.15 K (Hartree): -311.885361
Enthalpy at 298.15 K (Hartree): -311.884417
Free energy at 298.15 K (Hartree): -311.922813
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1954.549972984
Atomization energy at 298.15 K (kcal/mol): -1968.016943633
Atomization enthalpy at 298.15 K (kcal/mol): -1979.279475165
Atomization free energy at 298.15 K (kcal/mol): -1820.4996178771