Molecule SMILES: CC1=C(CO)NC(=N)O1
Rotational constants A, B, C (GHz): 2.31379, 1.39201, 0.90383
Dipole moment mu (Debye): 4.6845
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1263.3807
Zero-point vibrational energy (Hartree): 0.135516
Internal energy at 0 K (Hartree): -455.170706
Internal energy at 298.15 K (Hartree): -455.161601
Enthalpy at 298.15 K (Hartree): -455.160657
Free energy at 298.15 K (Hartree): -455.204685
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1655.2319450381
Atomization energy at 298.15 K (kcal/mol): -1664.627009786
Atomization enthalpy at 298.15 K (kcal/mol): -1674.1099257941
Atomization free energy at 298.15 K (kcal/mol): -1539.7978994341