Molecule SMILES: OCC1C2NC1C2C#N
Rotational constants A, B, C (GHz): 2.77742, 1.17205, 0.94055
Dipole moment mu (Debye): 3.9362
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1239.7365
Zero-point vibrational energy (Hartree): 0.136915
Internal energy at 0 K (Hartree): -417.935025
Internal energy at 298.15 K (Hartree): -417.926837
Enthalpy at 298.15 K (Hartree): -417.925893
Free energy at 298.15 K (Hartree): -417.968322
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1644.015849172
Atomization energy at 298.15 K (kcal/mol): -1653.986967182
Atomization enthalpy at 298.15 K (kcal/mol): -1663.46988319
Atomization free energy at 298.15 K (kcal/mol): -1528.409866102