Molecule SMILES: OCC1OC1CC#N
Rotational constants A, B, C (GHz): 6.33263, 0.92093, 0.89177
Dipole moment mu (Debye): 3.4906
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1252.6058
Zero-point vibrational energy (Hartree): 0.117736
Internal energy at 0 K (Hartree): -399.780798
Internal energy at 298.15 K (Hartree): -399.772459
Enthalpy at 298.15 K (Hartree): -399.771515
Free energy at 298.15 K (Hartree): -399.814717
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1463.3560080721
Atomization energy at 298.15 K (kcal/mol): -1471.454639226
Atomization enthalpy at 298.15 K (kcal/mol): -1479.752190733
Atomization free energy at 298.15 K (kcal/mol): -1364.005018138