Molecule SMILES: CC1=C(C)C2CC3C2C13
Rotational constants A, B, C (GHz): 2.558, 1.7488, 1.25863
Dipole moment mu (Debye): 0.1184
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1087.4577
Zero-point vibrational energy (Hartree): 0.183316
Internal energy at 0 K (Hartree): -349.941877
Internal energy at 298.15 K (Hartree): -349.933699
Enthalpy at 298.15 K (Hartree): -349.932755
Free energy at 298.15 K (Hartree): -349.974151
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -2081.857116377
Atomization energy at 298.15 K (kcal/mol): -2095.3906029801
Atomization enthalpy at 298.15 K (kcal/mol): -2107.245503008
Atomization free energy at 298.15 K (kcal/mol): -1939.7395055661