Molecule SMILES: CC1C2C1C(=O)C2CO
Rotational constants A, B, C (GHz): 3.00018, 1.18135, 1.05501
Dipole moment mu (Debye): 4.095
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1218.0385
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -423.015227
Internal energy at 298.15 K (Hartree): -423.006522
Enthalpy at 298.15 K (Hartree): -423.005578
Free energy at 298.15 K (Hartree): -423.048576
Heat capacity at 298.15 K (cal/mol K): 32.945
Atomization energy at 0 K (kcal/mol): -1854.8758159151
Atomization energy at 298.15 K (kcal/mol): -1866.3002447691
Atomization enthalpy at 298.15 K (kcal/mol): -1876.9691527871
Atomization free energy at 298.15 K (kcal/mol): -1726.2916917071