Molecule SMILES: CC1NC1CNC(N)=O
Rotational constants A, B, C (GHz): 4.36879, 0.69363, 0.64228
Dipole moment mu (Debye): 3.6204
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1764.4992
Zero-point vibrational energy (Hartree): 0.171471
Internal energy at 0 K (Hartree): -436.483274
Internal energy at 298.15 K (Hartree): -436.473224
Enthalpy at 298.15 K (Hartree): -436.47228
Free energy at 298.15 K (Hartree): -436.519769
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -1838.757619741
Atomization energy at 298.15 K (kcal/mol): -1850.2253467161
Atomization enthalpy at 298.15 K (kcal/mol): -1861.487250739
Atomization free energy at 298.15 K (kcal/mol): -1704.793860876