Molecule SMILES: CC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 3.15374, 2.43698, 1.98246
Dipole moment mu (Debye): 0.8432
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 787.3363
Zero-point vibrational energy (Hartree): 0.154341
Internal energy at 0 K (Hartree): -310.57349
Internal energy at 298.15 K (Hartree): -310.566737
Enthalpy at 298.15 K (Hartree): -310.565793
Free energy at 298.15 K (Hartree): -310.603824
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1754.881629256
Atomization energy at 298.15 K (kcal/mol): -1766.643030443
Atomization enthalpy at 298.15 K (kcal/mol): -1776.719569965
Atomization free energy at 298.15 K (kcal/mol): -1634.044731162