Molecule SMILES: CC(=N)Nc1cnco1
Rotational constants A, B, C (GHz): 4.93876, 0.99363, 0.86137
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1310.0425
Zero-point vibrational energy (Hartree): 0.125212
Internal energy at 0 K (Hartree): -434.100749
Internal energy at 298.15 K (Hartree): -434.092329
Enthalpy at 298.15 K (Hartree): -434.091385
Free energy at 298.15 K (Hartree): -434.135074
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1599.404979344
Atomization energy at 298.15 K (kcal/mol): -1608.341335013
Atomization enthalpy at 298.15 K (kcal/mol): -1617.231255016
Atomization free energy at 298.15 K (kcal/mol): -1490.821449493