Molecule SMILES: CCNC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.14313, 1.0867, 0.8932
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1347.0448
Zero-point vibrational energy (Hartree): 0.159009
Internal energy at 0 K (Hartree): -419.167973
Internal energy at 298.15 K (Hartree): -419.159096
Enthalpy at 298.15 K (Hartree): -419.158151
Free energy at 298.15 K (Hartree): -419.202092
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1789.8501957901
Atomization energy at 298.15 K (kcal/mol): -1801.166065587
Atomization enthalpy at 298.15 K (kcal/mol): -1811.834346096
Atomization free energy at 298.15 K (kcal/mol): -1661.389063346