Molecule SMILES: CC1(CCCC=C1)C
Rotational constants A, B, C (GHz): 3.14572, 1.7127, 1.50035
Dipole moment mu (Debye): 0.2377
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 994.795
Zero-point vibrational energy (Hartree): 0.201514
Internal energy at 0 K (Hartree): -313.099667
Internal energy at 298.15 K (Hartree): -313.091434
Enthalpy at 298.15 K (Hartree): -313.09049
Free energy at 298.15 K (Hartree): -313.131493
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -2084.377192521
Atomization energy at 298.15 K (kcal/mol): -2098.7640913641
Atomization enthalpy at 298.15 K (kcal/mol): -2111.212614906
Atomization free energy at 298.15 K (kcal/mol): -1937.734614311