Molecule SMILES: CC1CC2(CN2)C1=NO
Rotational constants A, B, C (GHz): 2.39741, 1.38911, 0.98702
Dipole moment mu (Debye): 2.0802
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1234.6904
Zero-point vibrational energy (Hartree): 0.158168
Internal energy at 0 K (Hartree): -419.126771
Internal energy at 298.15 K (Hartree): -419.117642
Enthalpy at 298.15 K (Hartree): -419.116698
Free energy at 298.15 K (Hartree): -419.160914
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1763.9955699721
Atomization energy at 298.15 K (kcal/mol): -1775.1533075011
Atomization enthalpy at 298.15 K (kcal/mol): -1785.822215519
Atomization free energy at 298.15 K (kcal/mol): -1635.549497744