Molecule SMILES: NC1=CC(=N)OCC=C1
Rotational constants A, B, C (GHz): 2.44473, 1.61238, 1.01872
Dipole moment mu (Debye): 4.6955
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1139.1726
Zero-point vibrational energy (Hartree): 0.138281
Internal energy at 0 K (Hartree): -418.024788
Internal energy at 298.15 K (Hartree): -418.016903
Enthalpy at 298.15 K (Hartree): -418.015959
Free energy at 298.15 K (Hartree): -418.057067
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1700.342939539
Atomization energy at 298.15 K (kcal/mol): -1710.504192776
Atomization enthalpy at 298.15 K (kcal/mol): -1719.987108784
Atomization free energy at 298.15 K (kcal/mol): -1584.098152307