Molecule SMILES: CC(C)C1=CNC(=N)O1
Rotational constants A, B, C (GHz): 3.3163, 1.06046, 0.97411
Dipole moment mu (Debye): 3.4342
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1308.2062
Zero-point vibrational energy (Hartree): 0.158787
Internal energy at 0 K (Hartree): -419.244937
Internal energy at 298.15 K (Hartree): -419.235498
Enthalpy at 298.15 K (Hartree): -419.234554
Free energy at 298.15 K (Hartree): -419.279562
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -1838.145798466
Atomization energy at 298.15 K (kcal/mol): -1849.1090082051
Atomization enthalpy at 298.15 K (kcal/mol): -1859.777916223
Atomization free energy at 298.15 K (kcal/mol): -1710.0021855761