Molecule SMILES: CC12CC1(C)N=C(N)O2
Rotational constants A, B, C (GHz): 2.63537, 1.55956, 1.18641
Dipole moment mu (Debye): 1.6253
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1108.2128
Zero-point vibrational energy (Hartree): 0.158932
Internal energy at 0 K (Hartree): -419.230099
Internal energy at 298.15 K (Hartree): -419.221277
Enthalpy at 298.15 K (Hartree): -419.220333
Free energy at 298.15 K (Hartree): -419.2628
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1828.8348199241
Atomization energy at 298.15 K (kcal/mol): -1840.1852027161
Atomization enthalpy at 298.15 K (kcal/mol): -1850.854110734
Atomization free energy at 298.15 K (kcal/mol): -1699.4838797181