Molecule SMILES: CC1NC(CO)=NC1C
Rotational constants A, B, C (GHz): 2.7868, 1.15201, 0.92463
Dipole moment mu (Debye): 3.7681
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1340.5988
Zero-point vibrational energy (Hartree): 0.182995
Internal energy at 0 K (Hartree): -420.429299
Internal energy at 298.15 K (Hartree): -420.419788
Enthalpy at 298.15 K (Hartree): -420.418844
Free energy at 298.15 K (Hartree): -420.463552
Heat capacity at 298.15 K (cal/mol K): 35.731
Atomization energy at 0 K (kcal/mol): -1953.4919928101
Atomization energy at 298.15 K (kcal/mol): -1966.187127389
Atomization enthalpy at 298.15 K (kcal/mol): -1978.042027417
Atomization free energy at 298.15 K (kcal/mol): -1811.7439848