Molecule SMILES: CC1CN1C1=NCCO1
Rotational constants A, B, C (GHz): 3.5103, 1.21996, 1.01372
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1221.5298
Zero-point vibrational energy (Hartree): 0.160314
Internal energy at 0 K (Hartree): -419.20141
Internal energy at 298.15 K (Hartree): -419.19276
Enthalpy at 298.15 K (Hartree): -419.191816
Free energy at 298.15 K (Hartree): -419.235682
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1810.832214223
Atomization energy at 298.15 K (kcal/mol): -1822.2905285631
Atomization enthalpy at 298.15 K (kcal/mol): -1832.959436581
Atomization free energy at 298.15 K (kcal/mol): -1682.467090656