Molecule SMILES: OC12CC3C(C=CC1)C23
Rotational constants A, B, C (GHz): 2.61805, 1.99009, 1.4426
Dipole moment mu (Debye): 1.046
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 948.9768
Zero-point vibrational energy (Hartree): 0.161129
Internal energy at 0 K (Hartree): -385.874974
Internal energy at 298.15 K (Hartree): -385.867855
Enthalpy at 298.15 K (Hartree): -385.866911
Free energy at 298.15 K (Hartree): -385.905808
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1903.5416489011
Atomization energy at 298.15 K (kcal/mol): -1915.9619345381
Atomization enthalpy at 298.15 K (kcal/mol): -1926.630842556
Atomization free energy at 298.15 K (kcal/mol): -1773.6353632301