Molecule SMILES: CC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 4.119, 2.02766, 1.81649
Dipole moment mu (Debye): 0.9446
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 810.916
Zero-point vibrational energy (Hartree): 0.154623
Internal energy at 0 K (Hartree): -310.568686
Internal energy at 298.15 K (Hartree): -310.562142
Enthalpy at 298.15 K (Hartree): -310.561197
Free energy at 298.15 K (Hartree): -310.598917
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1751.86707602
Atomization energy at 298.15 K (kcal/mol): -1763.7596265881
Atomization enthalpy at 298.15 K (kcal/mol): -1773.835538601
Atomization free energy at 298.15 K (kcal/mol): -1630.965544499