Molecule SMILES: CC1CC=C2CCC12
Rotational constants A, B, C (GHz): 3.2627, 2.08084, 1.51964
Dipole moment mu (Debye): 0.379
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 909.8423
Zero-point vibrational energy (Hartree): 0.178989
Internal energy at 0 K (Hartree): -311.858089
Internal energy at 298.15 K (Hartree): -311.850835
Enthalpy at 298.15 K (Hartree): -311.849891
Free energy at 298.15 K (Hartree): -311.889209
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1933.127443233
Atomization energy at 298.15 K (kcal/mol): -1946.3515678991
Atomization enthalpy at 298.15 K (kcal/mol): -1957.614099431
Atomization free energy at 298.15 K (kcal/mol): -1799.412805441