Molecule SMILES: CCC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.33505, 1.39921, 1.22356
Dipole moment mu (Debye): 0.3821
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1121.0434
Zero-point vibrational energy (Hartree): 0.183962
Internal energy at 0 K (Hartree): -349.932195
Internal energy at 298.15 K (Hartree): -349.924427
Enthalpy at 298.15 K (Hartree): -349.923483
Free energy at 298.15 K (Hartree): -349.964186
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -2075.781574239
Atomization energy at 298.15 K (kcal/mol): -2089.5723395321
Atomization enthalpy at 298.15 K (kcal/mol): -2101.42723956
Atomization free energy at 298.15 K (kcal/mol): -1933.486378381