Molecule SMILES: C1CN1CCOCC#N
Rotational constants A, B, C (GHz): 3.28419, 0.79462, 0.66977
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1649.3134
Zero-point vibrational energy (Hartree): 0.158302
Internal energy at 0 K (Hartree): -419.16499
Internal energy at 298.15 K (Hartree): -419.155366
Enthalpy at 298.15 K (Hartree): -419.154422
Free energy at 298.15 K (Hartree): -419.201821
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1787.978336443
Atomization energy at 298.15 K (kcal/mol): -1798.825457017
Atomization enthalpy at 298.15 K (kcal/mol): -1809.494365035
Atomization free energy at 298.15 K (kcal/mol): -1661.219008407