Molecule SMILES: CC1CN=CNC(=N)O1
Rotational constants A, B, C (GHz): 2.20942, 1.76012, 1.03476
Dipole moment mu (Debye): 2.2605
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1145.2011
Zero-point vibrational energy (Hartree): 0.149412
Internal energy at 0 K (Hartree): -435.285206
Internal energy at 298.15 K (Hartree): -435.276842
Enthalpy at 298.15 K (Hartree): -435.275898
Free energy at 298.15 K (Hartree): -435.318375
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1714.810787043
Atomization energy at 298.15 K (kcal/mol): -1725.559388704
Atomization enthalpy at 298.15 K (kcal/mol): -1735.635300717
Atomization free energy at 298.15 K (kcal/mol): -1592.130895016