Molecule SMILES: CN1CC1C(C)=NO
Rotational constants A, B, C (GHz): 3.38588, 1.37688, 1.30346
Dipole moment mu (Debye): 1.029
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1041.1251
Zero-point vibrational energy (Hartree): 0.151588
Internal energy at 0 K (Hartree): -381.048755
Internal energy at 298.15 K (Hartree): -381.039631
Enthalpy at 298.15 K (Hartree): -381.038686
Free energy at 298.15 K (Hartree): -381.083215
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1618.8878787761
Atomization energy at 298.15 K (kcal/mol): -1629.159573597
Atomization enthalpy at 298.15 K (kcal/mol): -1639.23548561
Atomization free energy at 298.15 K (kcal/mol): -1499.767845306