Molecule SMILES: CC1CNC2=C1ON=C2
Rotational constants A, B, C (GHz): 2.97005, 1.62481, 1.09896
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1075.1111
Zero-point vibrational energy (Hartree): 0.138687
Internal energy at 0 K (Hartree): -417.988566
Internal energy at 298.15 K (Hartree): -417.981177
Enthalpy at 298.15 K (Hartree): -417.980233
Free energy at 298.15 K (Hartree): -418.020501
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1677.613308541
Atomization energy at 298.15 K (kcal/mol): -1688.0858062421
Atomization enthalpy at 298.15 K (kcal/mol): -1697.56872225
Atomization free energy at 298.15 K (kcal/mol): -1561.1526582131