Molecule SMILES: CC1N=C(N)C(O)C1=O
Rotational constants A, B, C (GHz): 2.34933, 1.63105, 1.03603
Dipole moment mu (Debye): 1.3275
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1134.78
Zero-point vibrational energy (Hartree): 0.135433
Internal energy at 0 K (Hartree): -455.18075
Internal energy at 298.15 K (Hartree): -455.171792
Enthalpy at 298.15 K (Hartree): -455.170848
Free energy at 298.15 K (Hartree): -455.214274
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1661.534645434
Atomization energy at 298.15 K (kcal/mol): -1671.021954005
Atomization enthalpy at 298.15 K (kcal/mol): -1680.504870013
Atomization free energy at 298.15 K (kcal/mol): -1545.815083235