Molecule SMILES: CC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.49476, 2.34748, 1.97878
Dipole moment mu (Debye): 0.0468
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 776.0562
Zero-point vibrational energy (Hartree): 0.155632
Internal energy at 0 K (Hartree): -310.662179
Internal energy at 298.15 K (Hartree): -310.655737
Enthalpy at 298.15 K (Hartree): -310.654793
Free energy at 298.15 K (Hartree): -310.692046
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1810.534774957
Atomization energy at 298.15 K (kcal/mol): -1822.491331443
Atomization enthalpy at 298.15 K (kcal/mol): -1832.567870965
Atomization free energy at 298.15 K (kcal/mol): -1689.4048301601