Molecule SMILES: CC1CC(=NO)C(N)=N1
Rotational constants A, B, C (GHz): 3.28959, 1.18886, 0.91005
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1273.053
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -435.255441
Internal energy at 298.15 K (Hartree): -435.246456
Enthalpy at 298.15 K (Hartree): -435.245511
Free energy at 298.15 K (Hartree): -435.289053
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1696.1329816581
Atomization energy at 298.15 K (kcal/mol): -1706.4919002301
Atomization enthalpy at 298.15 K (kcal/mol): -1716.5671847341
Atomization free energy at 298.15 K (kcal/mol): -1573.7310761181