Molecule SMILES: C(=N)NC=O
Rotational constants A, B, C (GHz): 11.16406, 4.28269, 3.09529
Dipole moment mu (Debye): 5.0884
Isotropic polarizability alpha (Bohr^3): 38.8
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 391.0845
Zero-point vibrational energy (Hartree): 0.068192
Internal energy at 0 K (Hartree): -263.280728
Internal energy at 298.15 K (Hartree): -263.275534
Enthalpy at 298.15 K (Hartree): -263.27459
Free energy at 298.15 K (Hartree): -263.308973
Heat capacity at 298.15 K (cal/mol K): 16.694
Atomization energy at 0 K (kcal/mol): -849.516036619
Atomization energy at 298.15 K (kcal/mol): -854.254984587
Atomization enthalpy at 298.15 K (kcal/mol): -858.996442591
Atomization free energy at 298.15 K (kcal/mol): -793.990275245