Molecule SMILES: CNC(CC#N)C=O
Rotational constants A, B, C (GHz): 2.64118, 1.51242, 1.01001
Dipole moment mu (Debye): 2.833
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1113.0068
Zero-point vibrational energy (Hartree): 0.128722
Internal energy at 0 K (Hartree): -379.92986
Internal energy at 298.15 K (Hartree): -379.920772
Enthalpy at 298.15 K (Hartree): -379.919828
Free energy at 298.15 K (Hartree): -379.964649
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1544.622816135
Atomization energy at 298.15 K (kcal/mol): -1553.139995792
Atomization enthalpy at 298.15 K (kcal/mol): -1562.030543304
Atomization free energy at 298.15 K (kcal/mol): -1439.080194898