Molecule SMILES: CC1N2CC2C1=NO
Rotational constants A, B, C (GHz): 3.53477, 1.82505, 1.35667
Dipole moment mu (Debye): 0.9642
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 909.6024
Zero-point vibrational energy (Hartree): 0.129874
Internal energy at 0 K (Hartree): -379.829961
Internal energy at 298.15 K (Hartree): -379.822331
Enthalpy at 298.15 K (Hartree): -379.821387
Free energy at 298.15 K (Hartree): -379.861653
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1481.9352945441
Atomization energy at 298.15 K (kcal/mol): -1491.3673823231
Atomization enthalpy at 298.15 K (kcal/mol): -1500.257929835
Atomization free energy at 298.15 K (kcal/mol): -1374.449277934