Molecule SMILES: CC1C2NC1(C)C2=NO
Rotational constants A, B, C (GHz): 2.85515, 1.22479, 1.02937
Dipole moment mu (Debye): 0.5521
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1232.8909
Zero-point vibrational energy (Hartree): 0.15797
Internal energy at 0 K (Hartree): -419.094943
Internal energy at 298.15 K (Hartree): -419.085802
Enthalpy at 298.15 K (Hartree): -419.084858
Free energy at 298.15 K (Hartree): -419.12838
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1744.0232135201
Atomization energy at 298.15 K (kcal/mol): -1755.1734209411
Atomization enthalpy at 298.15 K (kcal/mol): -1765.842328959
Atomization free energy at 298.15 K (kcal/mol): -1615.1341199381