Molecule SMILES: CC1CN1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.71453, 1.18291, 1.16512
Dipole moment mu (Debye): 3.0023
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1123.2816
Zero-point vibrational energy (Hartree): 0.136823
Internal energy at 0 K (Hartree): -418.007238
Internal energy at 298.15 K (Hartree): -417.999326
Enthalpy at 298.15 K (Hartree): -417.998382
Free energy at 298.15 K (Hartree): -418.041098
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1689.330156589
Atomization energy at 298.15 K (kcal/mol): -1699.474467083
Atomization enthalpy at 298.15 K (kcal/mol): -1708.957383091
Atomization free energy at 298.15 K (kcal/mol): -1574.077461086