Molecule SMILES: COC(C)C1=NON=N1
Rotational constants A, B, C (GHz): 2.89952, 1.28214, 0.98598
Dipole moment mu (Debye): 2.3348
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1187.2108
Zero-point vibrational energy (Hartree): 0.122136
Internal energy at 0 K (Hartree): -471.137436
Internal energy at 298.15 K (Hartree): -471.128647
Enthalpy at 298.15 K (Hartree): -471.127703
Free energy at 298.15 K (Hartree): -471.172243
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1485.750549264
Atomization energy at 298.15 K (kcal/mol): -1494.4547266031
Atomization enthalpy at 298.15 K (kcal/mol): -1503.3446466061
Atomization free energy at 298.15 K (kcal/mol): -1377.2134550791