Molecule SMILES: CC1C2(O)CC2C11CO1
Rotational constants A, B, C (GHz): 2.62064, 1.42928, 1.20113
Dipole moment mu (Debye): 2.9449
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1109.4833
Zero-point vibrational energy (Hartree): 0.157269
Internal energy at 0 K (Hartree): -422.970079
Internal energy at 298.15 K (Hartree): -422.961366
Enthalpy at 298.15 K (Hartree): -422.960422
Free energy at 298.15 K (Hartree): -423.002952
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1826.5450395831
Atomization energy at 298.15 K (kcal/mol): -1837.964448365
Atomization enthalpy at 298.15 K (kcal/mol): -1848.633356383
Atomization free energy at 298.15 K (kcal/mol): -1697.662221091