Molecule SMILES: CC(CO)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.90778, 0.92994, 0.90859
Dipole moment mu (Debye): 2.221
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1338.5108
Zero-point vibrational energy (Hartree): 0.147786
Internal energy at 0 K (Hartree): -439.114747
Internal energy at 298.15 K (Hartree): -439.105778
Enthalpy at 298.15 K (Hartree): -439.104833
Free energy at 298.15 K (Hartree): -439.149186
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1768.7213402511
Atomization energy at 298.15 K (kcal/mol): -1779.090926476
Atomization enthalpy at 298.15 K (kcal/mol): -1789.16621098
Atomization free energy at 298.15 K (kcal/mol): -1647.19857482