Molecule SMILES: CC12C3CC1=CCCC23
Rotational constants A, B, C (GHz): 2.39817, 1.77212, 1.57814
Dipole moment mu (Debye): 0.6615
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1008.8002
Zero-point vibrational energy (Hartree): 0.184276
Internal energy at 0 K (Hartree): -349.901652
Internal energy at 298.15 K (Hartree): -349.893961
Enthalpy at 298.15 K (Hartree): -349.893017
Free energy at 298.15 K (Hartree): -349.933163
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -2056.6155668521
Atomization energy at 298.15 K (kcal/mol): -2070.4546503381
Atomization enthalpy at 298.15 K (kcal/mol): -2082.309550366
Atomization free energy at 298.15 K (kcal/mol): -1914.019166674