Molecule SMILES: C1CN=C(CN1)NC=O
Rotational constants A, B, C (GHz): 3.6924, 1.09756, 0.87466
Dipole moment mu (Debye): 2.3018
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1294.3271
Zero-point vibrational energy (Hartree): 0.150596
Internal energy at 0 K (Hartree): -435.29925
Internal energy at 298.15 K (Hartree): -435.291062
Enthalpy at 298.15 K (Hartree): -435.290118
Free energy at 298.15 K (Hartree): -435.332532
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1723.623523439
Atomization energy at 298.15 K (kcal/mol): -1734.482566684
Atomization enthalpy at 298.15 K (kcal/mol): -1744.558478697
Atomization free energy at 298.15 K (kcal/mol): -1601.014539929