Molecule SMILES: CC1C2C3CC(C23)=C1C
Rotational constants A, B, C (GHz): 2.56417, 1.82714, 1.33332
Dipole moment mu (Debye): 0.8669
Isotropic polarizability alpha (Bohr^3): 90.07
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1046.8784
Zero-point vibrational energy (Hartree): 0.18232
Internal energy at 0 K (Hartree): -349.862759
Internal energy at 298.15 K (Hartree): -349.854648
Enthalpy at 298.15 K (Hartree): -349.853704
Free energy at 298.15 K (Hartree): -349.894892
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -2032.209859315
Atomization energy at 298.15 K (kcal/mol): -2045.7853890211
Atomization enthalpy at 298.15 K (kcal/mol): -2057.640289049
Atomization free energy at 298.15 K (kcal/mol): -1890.0037697351