Molecule SMILES: CN1C=C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.78707, 1.06435, 0.83954
Dipole moment mu (Debye): 4.5602
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1303.4174
Zero-point vibrational energy (Hartree): 0.123806
Internal energy at 0 K (Hartree): -437.952826
Internal energy at 298.15 K (Hartree): -437.944304
Enthalpy at 298.15 K (Hartree): -437.94336
Free energy at 298.15 K (Hartree): -437.986401
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1667.4570753761
Atomization energy at 298.15 K (kcal/mol): -1676.330052636
Atomization enthalpy at 298.15 K (kcal/mol): -1685.219972639
Atomization free energy at 298.15 K (kcal/mol): -1558.763103941