Molecule SMILES: OC12C3C1C1=CC3CC21
Rotational constants A, B, C (GHz): 3.05945, 2.09152, 1.91351
Dipole moment mu (Debye): 3.7203
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 806.2521
Zero-point vibrational energy (Hartree): 0.135702
Internal energy at 0 K (Hartree): -384.556879
Internal energy at 298.15 K (Hartree): -384.549986
Enthalpy at 298.15 K (Hartree): -384.549041
Free energy at 298.15 K (Hartree): -384.58755
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1704.27679346
Atomization energy at 298.15 K (kcal/mol): -1715.061790643
Atomization enthalpy at 298.15 K (kcal/mol): -1724.544079142
Atomization free energy at 298.15 K (kcal/mol): -1587.639185594