Molecule SMILES: OCC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.3298, 1.38747, 1.08676
Dipole moment mu (Debye): 4.8592
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1147.0281
Zero-point vibrational energy (Hartree): 0.136427
Internal energy at 0 K (Hartree): -417.960471
Internal energy at 298.15 K (Hartree): -417.951918
Enthalpy at 298.15 K (Hartree): -417.950974
Free energy at 298.15 K (Hartree): -417.994059
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1659.983443186
Atomization energy at 298.15 K (kcal/mol): -1669.725520411
Atomization enthalpy at 298.15 K (kcal/mol): -1679.208436419
Atomization free energy at 298.15 K (kcal/mol): -1544.560065235