Molecule SMILES: COC(C)C1=NOC=N1
Rotational constants A, B, C (GHz): 2.93323, 1.28657, 0.9624
Dipole moment mu (Debye): 1.8823
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1212.7759
Zero-point vibrational energy (Hartree): 0.135232
Internal energy at 0 K (Hartree): -455.133838
Internal energy at 298.15 K (Hartree): -455.125054
Enthalpy at 298.15 K (Hartree): -455.12411
Free energy at 298.15 K (Hartree): -455.168476
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1632.0969432261
Atomization energy at 298.15 K (kcal/mol): -1641.693438363
Atomization enthalpy at 298.15 K (kcal/mol): -1651.176354371
Atomization free energy at 298.15 K (kcal/mol): -1517.076426053