Molecule SMILES: CC1CN=C(O1)N1CC1
Rotational constants A, B, C (GHz): 4.27875, 1.07363, 0.93224
Dipole moment mu (Debye): 1.5562
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1302.7629
Zero-point vibrational energy (Hartree): 0.160188
Internal energy at 0 K (Hartree): -419.204053
Internal energy at 298.15 K (Hartree): -419.195492
Enthalpy at 298.15 K (Hartree): -419.194548
Free energy at 298.15 K (Hartree): -419.238378
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1812.49072051
Atomization energy at 298.15 K (kcal/mol): -1824.004883151
Atomization enthalpy at 298.15 K (kcal/mol): -1834.673791169
Atomization free energy at 298.15 K (kcal/mol): -1684.15885492