Molecule SMILES: O=C1OCC1CC#N
Rotational constants A, B, C (GHz): 4.14125, 1.44434, 1.12716
Dipole moment mu (Debye): 5.8748
Isotropic polarizability alpha (Bohr^3): 57.96
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 978.8583
Zero-point vibrational energy (Hartree): 0.095833
Internal energy at 0 K (Hartree): -398.633109
Internal energy at 298.15 K (Hartree): -398.625842
Enthalpy at 298.15 K (Hartree): -398.624898
Free energy at 298.15 K (Hartree): -398.665563
Heat capacity at 298.15 K (cal/mol K): 25.068
Atomization energy at 0 K (kcal/mol): -1371.0224512851
Atomization energy at 298.15 K (kcal/mol): -1378.016666599
Atomization enthalpy at 298.15 K (kcal/mol): -1385.128226096
Atomization free energy at 298.15 K (kcal/mol): -1284.123122438