Molecule SMILES: CCN1CC(=NO)C=C1
Rotational constants A, B, C (GHz): 4.57291, 0.86548, 0.79949
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1470.7899
Zero-point vibrational energy (Hartree): 0.158866
Internal energy at 0 K (Hartree): -419.177632
Internal energy at 298.15 K (Hartree): -419.168355
Enthalpy at 298.15 K (Hartree): -419.167411
Free energy at 298.15 K (Hartree): -419.212105
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1795.9113052211
Atomization energy at 298.15 K (kcal/mol): -1806.9761714181
Atomization enthalpy at 298.15 K (kcal/mol): -1817.645079436
Atomization free energy at 298.15 K (kcal/mol): -1667.6723109631