Molecule SMILES: CC1C2C(O)CC12CO
Rotational constants A, B, C (GHz): 2.75891, 1.16773, 1.00369
Dipole moment mu (Debye): 0.8948
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1270.5107
Zero-point vibrational energy (Hartree): 0.181642
Internal energy at 0 K (Hartree): -424.190035
Internal energy at 298.15 K (Hartree): -424.180435
Enthalpy at 298.15 K (Hartree): -424.179491
Free energy at 298.15 K (Hartree): -424.224189
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1964.2267892731
Atomization energy at 298.15 K (kcal/mol): -1976.86670306
Atomization enthalpy at 298.15 K (kcal/mol): -1988.721603088
Atomization free energy at 298.15 K (kcal/mol): -1822.7768480381