Molecule SMILES: OC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 3.16726, 2.5207, 2.01829
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 740.6563
Zero-point vibrational energy (Hartree): 0.130709
Internal energy at 0 K (Hartree): -346.493152
Internal energy at 298.15 K (Hartree): -346.486722
Enthalpy at 298.15 K (Hartree): -346.485777
Free energy at 298.15 K (Hartree): -346.523136
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1568.135578365
Atomization energy at 298.15 K (kcal/mol): -1578.321931962
Atomization enthalpy at 298.15 K (kcal/mol): -1587.211851965
Atomization free energy at 298.15 K (kcal/mol): -1460.1939902211