Molecule SMILES: C1CN=C(C1=O)NC=O
Rotational constants A, B, C (GHz): 3.14531, 1.23556, 0.89688
Dipole moment mu (Debye): 2.9071
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1220.4458
Zero-point vibrational energy (Hartree): 0.113238
Internal energy at 0 K (Hartree): -454.004486
Internal energy at 298.15 K (Hartree): -453.996423
Enthalpy at 298.15 K (Hartree): -453.995479
Free energy at 298.15 K (Hartree): -454.038015
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1551.270018972
Atomization energy at 298.15 K (kcal/mol): -1559.54184261
Atomization enthalpy at 298.15 K (kcal/mol): -1567.838766608
Atomization free energy at 298.15 K (kcal/mol): -1448.92455609