Molecule SMILES: OC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 3.34762, 2.36289, 2.12142
Dipole moment mu (Debye): 0.8625
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 730.1648
Zero-point vibrational energy (Hartree): 0.132161
Internal energy at 0 K (Hartree): -346.569425
Internal energy at 298.15 K (Hartree): -346.563318
Enthalpy at 298.15 K (Hartree): -346.562373
Free energy at 298.15 K (Hartree): -346.599087
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1615.9975723221
Atomization energy at 298.15 K (kcal/mol): -1626.386611326
Atomization enthalpy at 298.15 K (kcal/mol): -1635.276531329
Atomization free energy at 298.15 K (kcal/mol): -1507.85392628