Molecule SMILES: OC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 4.0939, 2.22436, 1.76845
Dipole moment mu (Debye): 1.7355
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 762.0142
Zero-point vibrational energy (Hartree): 0.130822
Internal energy at 0 K (Hartree): -346.495969
Internal energy at 298.15 K (Hartree): -346.489638
Enthalpy at 298.15 K (Hartree): -346.488694
Free energy at 298.15 K (Hartree): -346.525808
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1569.903271218
Atomization energy at 298.15 K (kcal/mol): -1580.151748206
Atomization enthalpy at 298.15 K (kcal/mol): -1589.042295718
Atomization free energy at 298.15 K (kcal/mol): -1461.870694269