Molecule SMILES: C1C2N1CC21CN=CO1
Rotational constants A, B, C (GHz): 4.22814, 1.33276, 1.22485
Dipole moment mu (Debye): 0.9426
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1029.38
Zero-point vibrational energy (Hartree): 0.137844
Internal energy at 0 K (Hartree): -417.968786
Internal energy at 298.15 K (Hartree): -417.961777
Enthalpy at 298.15 K (Hartree): -417.960833
Free energy at 298.15 K (Hartree): -418.000503
Heat capacity at 298.15 K (cal/mol K): 27.383
Atomization energy at 0 K (kcal/mol): -1665.2011805211
Atomization energy at 298.15 K (kcal/mol): -1675.912131642
Atomization enthalpy at 298.15 K (kcal/mol): -1685.39504765
Atomization free energy at 298.15 K (kcal/mol): -1548.603733231