Molecule SMILES: CC1=C(C)C(=N)N=NO1
Rotational constants A, B, C (GHz): 2.3285, 1.84376, 1.04216
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1102.9213
Zero-point vibrational energy (Hartree): 0.122169
Internal energy at 0 K (Hartree): -434.036421
Internal energy at 298.15 K (Hartree): -434.027571
Enthalpy at 298.15 K (Hartree): -434.026627
Free energy at 298.15 K (Hartree): -434.070483
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1559.038580392
Atomization energy at 298.15 K (kcal/mol): -1567.7051071911
Atomization enthalpy at 298.15 K (kcal/mol): -1576.5950271941
Atomization free energy at 298.15 K (kcal/mol): -1450.2900156741