Molecule SMILES: CN=c1n(cco1)C=O
Rotational constants A, B, C (GHz): 2.79194, 1.39489, 0.93555
Dipole moment mu (Debye): 2.9158
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1187.6434
Zero-point vibrational energy (Hartree): 0.112187
Internal energy at 0 K (Hartree): -453.982958
Internal energy at 298.15 K (Hartree): -453.974517
Enthalpy at 298.15 K (Hartree): -453.973573
Free energy at 298.15 K (Hartree): -454.017682
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1537.76100522
Atomization energy at 298.15 K (kcal/mol): -1545.795630456
Atomization enthalpy at 298.15 K (kcal/mol): -1554.092554454
Atomization free energy at 298.15 K (kcal/mol): -1436.165415593