Molecule SMILES: CN=C1NC(=N)C(C)O1
Rotational constants A, B, C (GHz): 3.33139, 1.18056, 0.91598
Dipole moment mu (Debye): 0.2453
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1286.3594
Zero-point vibrational energy (Hartree): 0.147784
Internal energy at 0 K (Hartree): -435.306397
Internal energy at 298.15 K (Hartree): -435.297158
Enthalpy at 298.15 K (Hartree): -435.296214
Free energy at 298.15 K (Hartree): -435.341187
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1728.108330262
Atomization energy at 298.15 K (kcal/mol): -1738.307861548
Atomization enthalpy at 298.15 K (kcal/mol): -1748.383773561
Atomization free energy at 298.15 K (kcal/mol): -1606.445630324