Molecule SMILES: CCC1=CCC(C)C1
Rotational constants A, B, C (GHz): 4.23519, 1.19047, 1.01744
Dipole moment mu (Debye): 0.2114
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1258.764
Zero-point vibrational energy (Hartree): 0.200609
Internal energy at 0 K (Hartree): -313.099899
Internal energy at 298.15 K (Hartree): -313.090984
Enthalpy at 298.15 K (Hartree): -313.09004
Free energy at 298.15 K (Hartree): -313.133577
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -2084.522774609
Atomization energy at 298.15 K (kcal/mol): -2098.4817123141
Atomization enthalpy at 298.15 K (kcal/mol): -2110.930235856
Atomization free energy at 298.15 K (kcal/mol): -1939.042343067