Molecule SMILES: C1CN=C(C1=O)N
Rotational constants A, B, C (GHz): 3.90605, 3.20793, 1.80213
Dipole moment mu (Debye): 0.6706
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 665.7831
Zero-point vibrational energy (Hartree): 0.103186
Internal energy at 0 K (Hartree): -340.678668
Internal energy at 298.15 K (Hartree): -340.67223
Enthalpy at 298.15 K (Hartree): -340.671285
Free energy at 298.15 K (Hartree): -340.708964
Heat capacity at 298.15 K (cal/mol K): 23.681
Atomization energy at 0 K (kcal/mol): -1291.188246269
Atomization energy at 298.15 K (kcal/mol): -1298.702039035
Atomization enthalpy at 298.15 K (kcal/mol): -1305.813598532
Atomization free energy at 298.15 K (kcal/mol): -1205.324307272