Molecule SMILES: CC1C2C(O)C1C21CO1
Rotational constants A, B, C (GHz): 3.13014, 1.36239, 1.08945
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1142.2956
Zero-point vibrational energy (Hartree): 0.158373
Internal energy at 0 K (Hartree): -422.939286
Internal energy at 298.15 K (Hartree): -422.930979
Enthalpy at 298.15 K (Hartree): -422.930035
Free energy at 298.15 K (Hartree): -422.971605
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1807.2221549461
Atomization energy at 298.15 K (kcal/mol): -1818.896332382
Atomization enthalpy at 298.15 K (kcal/mol): -1829.5652404
Atomization free energy at 298.15 K (kcal/mol): -1677.991696468