Molecule SMILES: CC1OC1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.89595, 1.07653, 1.0384
Dipole moment mu (Debye): 4.7593
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1183.433
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -434.044826
Internal energy at 298.15 K (Hartree): -434.036994
Enthalpy at 298.15 K (Hartree): -434.03605
Free energy at 298.15 K (Hartree): -434.077976
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1564.3127935371
Atomization energy at 298.15 K (kcal/mol): -1573.6181244981
Atomization enthalpy at 298.15 K (kcal/mol): -1582.508044501
Atomization free energy at 298.15 K (kcal/mol): -1454.991940611