Molecule SMILES: CNC=O
Rotational constants A, B, C (GHz): 19.98749, 6.11589, 4.82584
Dipole moment mu (Debye): 3.7071
Isotropic polarizability alpha (Bohr^3): 32.78
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 279.7863
Zero-point vibrational energy (Hartree): 0.074166
Internal energy at 0 K (Hartree): -209.144909
Internal energy at 298.15 K (Hartree): -209.139976
Enthalpy at 298.15 K (Hartree): -209.139032
Free energy at 298.15 K (Hartree): -209.172305
Heat capacity at 298.15 K (cal/mol K): 15.058
Atomization energy at 0 K (kcal/mol): -816.74061404
Atomization energy at 298.15 K (kcal/mol): -821.643341857
Atomization enthalpy at 298.15 K (kcal/mol): -826.38542737
Atomization free energy at 298.15 K (kcal/mol): -763.431841963