Molecule SMILES: CC1CC2CCC=C12
Rotational constants A, B, C (GHz): 4.00048, 1.70212, 1.33808
Dipole moment mu (Debye): 0.3954
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 986.905
Zero-point vibrational energy (Hartree): 0.178736
Internal energy at 0 K (Hartree): -311.861931
Internal energy at 298.15 K (Hartree): -311.854506
Enthalpy at 298.15 K (Hartree): -311.853562
Free energy at 298.15 K (Hartree): -311.893339
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1935.5383328111
Atomization energy at 298.15 K (kcal/mol): -1948.6551534381
Atomization enthalpy at 298.15 K (kcal/mol): -1959.91768497
Atomization free energy at 298.15 K (kcal/mol): -1802.0044176111