Molecule SMILES: CN=C(C#C)NC=O
Rotational constants A, B, C (GHz): 3.33821, 1.48257, 1.03315
Dipole moment mu (Debye): 4.7906
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1075.2866
Zero-point vibrational energy (Hartree): 0.104601
Internal energy at 0 K (Hartree): -378.704613
Internal energy at 298.15 K (Hartree): -378.695796
Enthalpy at 298.15 K (Hartree): -378.694851
Free energy at 298.15 K (Hartree): -378.738857
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1403.620916326
Atomization energy at 298.15 K (kcal/mol): -1410.531045434
Atomization enthalpy at 298.15 K (kcal/mol): -1418.234973427
Atomization free energy at 298.15 K (kcal/mol): -1311.107264456