Molecule SMILES: CC1=CC2C3C1CC23C
Rotational constants A, B, C (GHz): 3.89517, 1.30118, 1.17405
Dipole moment mu (Debye): 0.3603
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1153.8847
Zero-point vibrational energy (Hartree): 0.183237
Internal energy at 0 K (Hartree): -349.942225
Internal energy at 298.15 K (Hartree): -349.934108
Enthalpy at 298.15 K (Hartree): -349.933164
Free energy at 298.15 K (Hartree): -349.974258
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -2082.0754895091
Atomization energy at 298.15 K (kcal/mol): -2095.6472541611
Atomization enthalpy at 298.15 K (kcal/mol): -2107.502154189
Atomization free energy at 298.15 K (kcal/mol): -1939.8066490291