Molecule SMILES: CN1C(=N)OC(N)=C1O
Rotational constants A, B, C (GHz): 2.45077, 1.67259, 1.00579
Dipole moment mu (Debye): 3.5505
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1127.4601
Zero-point vibrational energy (Hartree): 0.124371
Internal energy at 0 K (Hartree): -471.220012
Internal energy at 298.15 K (Hartree): -471.210815
Enthalpy at 298.15 K (Hartree): -471.20987
Free energy at 298.15 K (Hartree): -471.255333
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1537.567732448
Atomization energy at 298.15 K (kcal/mol): -1546.015886115
Atomization enthalpy at 298.15 K (kcal/mol): -1554.905178609
Atomization free energy at 298.15 K (kcal/mol): -1429.353177889