Molecule SMILES: C1CC2CC=CCC2C1
Rotational constants A, B, C (GHz): 3.06158, 1.4031, 1.0187
Dipole moment mu (Debye): 0.2126
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1223.8269
Zero-point vibrational energy (Hartree): 0.209982
Internal energy at 0 K (Hartree): -351.194181
Internal energy at 298.15 K (Hartree): -351.186245
Enthalpy at 298.15 K (Hartree): -351.185301
Free energy at 298.15 K (Hartree): -351.226859
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -2239.8375271991
Atomization energy at 298.15 K (kcal/mol): -2255.2999764681
Atomization enthalpy at 298.15 K (kcal/mol): -2268.340868506
Atomization free energy at 298.15 K (kcal/mol): -2084.602468252