Molecule SMILES: CC1CN=C(N)C1=O
Rotational constants A, B, C (GHz): 3.26496, 1.99557, 1.32611
Dipole moment mu (Debye): 0.6854
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 917.3701
Zero-point vibrational energy (Hartree): 0.131329
Internal energy at 0 K (Hartree): -379.96868
Internal energy at 298.15 K (Hartree): -379.960773
Enthalpy at 298.15 K (Hartree): -379.959828
Free energy at 298.15 K (Hartree): -380.001012
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1568.982715515
Atomization energy at 298.15 K (kcal/mol): -1578.2409833011
Atomization enthalpy at 298.15 K (kcal/mol): -1587.130903304
Atomization free energy at 298.15 K (kcal/mol): -1461.898304665