Molecule SMILES: CC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.72419, 2.38455, 1.75794
Dipole moment mu (Debye): 1.045
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 797.3248
Zero-point vibrational energy (Hartree): 0.15427
Internal energy at 0 K (Hartree): -310.57136
Internal energy at 298.15 K (Hartree): -310.564726
Enthalpy at 298.15 K (Hartree): -310.563781
Free energy at 298.15 K (Hartree): -310.601455
Heat capacity at 298.15 K (cal/mol K): 27.501
Atomization energy at 0 K (kcal/mol): -1753.5450350861
Atomization energy at 298.15 K (kcal/mol): -1765.3811098441
Atomization enthalpy at 298.15 K (kcal/mol): -1775.457021857
Atomization free energy at 298.15 K (kcal/mol): -1632.558162341