Molecule SMILES: CC1=C2CC3C(C1)C23C
Rotational constants A, B, C (GHz): 2.93518, 1.51297, 1.34353
Dipole moment mu (Debye): 0.6674
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1086.6732
Zero-point vibrational energy (Hartree): 0.181923
Internal energy at 0 K (Hartree): -349.870123
Internal energy at 298.15 K (Hartree): -349.861717
Enthalpy at 298.15 K (Hartree): -349.860773
Free energy at 298.15 K (Hartree): -349.902518
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -2036.830835591
Atomization energy at 298.15 K (kcal/mol): -2050.2212501421
Atomization enthalpy at 298.15 K (kcal/mol): -2062.07615017
Atomization free energy at 298.15 K (kcal/mol): -1894.789153369