Molecule SMILES: COC(C)C1=NNC=N1
Rotational constants A, B, C (GHz): 2.85849, 1.27855, 1.0103
Dipole moment mu (Debye): 3.1434
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1210.3643
Zero-point vibrational energy (Hartree): 0.148453
Internal energy at 0 K (Hartree): -435.282597
Internal energy at 298.15 K (Hartree): -435.273657
Enthalpy at 298.15 K (Hartree): -435.272713
Free energy at 298.15 K (Hartree): -435.31776
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1713.1736160621
Atomization energy at 298.15 K (kcal/mol): -1723.560772539
Atomization enthalpy at 298.15 K (kcal/mol): -1733.636684552
Atomization free energy at 298.15 K (kcal/mol): -1591.7449769811