Molecule SMILES: CN1C2C(CC12C)=NO
Rotational constants A, B, C (GHz): 2.86017, 1.19492, 1.01527
Dipole moment mu (Debye): 0.9507
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1243.5878
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -419.121272
Internal energy at 298.15 K (Hartree): -419.112007
Enthalpy at 298.15 K (Hartree): -419.111063
Free energy at 298.15 K (Hartree): -419.154983
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -1760.544897981
Atomization energy at 298.15 K (kcal/mol): -1771.6172942861
Atomization enthalpy at 298.15 K (kcal/mol): -1782.286202304
Atomization free energy at 298.15 K (kcal/mol): -1631.8277418651