Molecule SMILES: CCC1=C(N)COC1=N
Rotational constants A, B, C (GHz): 1.99009, 1.68742, 0.9818
Dipole moment mu (Debye): 4.7239
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1224.7418
Zero-point vibrational energy (Hartree): 0.160163
Internal energy at 0 K (Hartree): -419.246306
Internal energy at 298.15 K (Hartree): -419.237136
Enthalpy at 298.15 K (Hartree): -419.236191
Free energy at 298.15 K (Hartree): -419.280334
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1839.004858287
Atomization energy at 298.15 K (kcal/mol): -1850.1368679471
Atomization enthalpy at 298.15 K (kcal/mol): -1860.8051484561
Atomization free energy at 298.15 K (kcal/mol): -1710.486622524