Molecule SMILES: OCC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 2.97693, 1.13164, 0.89392
Dipole moment mu (Debye): 5.468
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1261.8071
Zero-point vibrational energy (Hartree): 0.125648
Internal energy at 0 K (Hartree): -434.080414
Internal energy at 298.15 K (Hartree): -434.071996
Enthalpy at 298.15 K (Hartree): -434.071051
Free energy at 298.15 K (Hartree): -434.113897
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1586.6445838291
Atomization energy at 298.15 K (kcal/mol): -1595.582194516
Atomization enthalpy at 298.15 K (kcal/mol): -1604.47148701
Atomization free energy at 298.15 K (kcal/mol): -1477.5326914