Molecule SMILES: OC1CC1C1=NON=N1
Rotational constants A, B, C (GHz): 3.98513, 1.19629, 1.05433
Dipole moment mu (Debye): 2.6718
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1097.2208
Zero-point vibrational energy (Hartree): 0.10042
Internal energy at 0 K (Hartree): -469.92857
Internal energy at 298.15 K (Hartree): -469.921243
Enthalpy at 298.15 K (Hartree): -469.920299
Free energy at 298.15 K (Hartree): -469.960917
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1355.027874384
Atomization energy at 298.15 K (kcal/mol): -1362.872364393
Atomization enthalpy at 298.15 K (kcal/mol): -1370.576292386
Atomization free energy at 298.15 K (kcal/mol): -1258.3180698311