Molecule SMILES: CN1C2CC1(C)C2=NO
Rotational constants A, B, C (GHz): 2.33648, 1.37567, 1.28558
Dipole moment mu (Debye): 0.4596
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1128.6677
Zero-point vibrational energy (Hartree): 0.157159
Internal energy at 0 K (Hartree): -419.088003
Internal energy at 298.15 K (Hartree): -419.078854
Enthalpy at 298.15 K (Hartree): -419.077909
Free energy at 298.15 K (Hartree): -419.121406
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -1739.6683010601
Atomization energy at 298.15 K (kcal/mol): -1750.813488409
Atomization enthalpy at 298.15 K (kcal/mol): -1761.481768918
Atomization free energy at 298.15 K (kcal/mol): -1610.757872172