Molecule SMILES: CCN1N=C(C)OC1=N
Rotational constants A, B, C (GHz): 2.72028, 1.32605, 0.96293
Dipole moment mu (Debye): 2.1432
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1258.0421
Zero-point vibrational energy (Hartree): 0.147269
Internal energy at 0 K (Hartree): -435.294486
Internal energy at 298.15 K (Hartree): -435.285309
Enthalpy at 298.15 K (Hartree): -435.284364
Free energy at 298.15 K (Hartree): -435.329269
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1720.634070563
Atomization energy at 298.15 K (kcal/mol): -1730.872507407
Atomization enthalpy at 298.15 K (kcal/mol): -1740.947791911
Atomization free energy at 298.15 K (kcal/mol): -1598.966978062