Molecule SMILES: CCC12CN1CC2=NO
Rotational constants A, B, C (GHz): 2.24972, 1.42633, 0.97056
Dipole moment mu (Debye): 0.9821
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1249.035
Zero-point vibrational energy (Hartree): 0.158146
Internal energy at 0 K (Hartree): -419.124048
Internal energy at 298.15 K (Hartree): -419.114977
Enthalpy at 298.15 K (Hartree): -419.114033
Free energy at 298.15 K (Hartree): -419.158022
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1762.2868629651
Atomization energy at 298.15 K (kcal/mol): -1773.4809960161
Atomization enthalpy at 298.15 K (kcal/mol): -1784.149904034
Atomization free energy at 298.15 K (kcal/mol): -1633.7347417161