Molecule SMILES: C#CCNC(=N)C=O
Rotational constants A, B, C (GHz): 7.07831, 0.89716, 0.80045
Dipole moment mu (Debye): 3.3258
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1319.0336
Zero-point vibrational energy (Hartree): 0.104746
Internal energy at 0 K (Hartree): -378.690857
Internal energy at 298.15 K (Hartree): -378.68207
Enthalpy at 298.15 K (Hartree): -378.681126
Free energy at 298.15 K (Hartree): -378.725088
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1394.988902522
Atomization energy at 298.15 K (kcal/mol): -1401.9178569
Atomization enthalpy at 298.15 K (kcal/mol): -1409.622412402
Atomization free energy at 298.15 K (kcal/mol): -1302.467093035