Molecule SMILES: O=C1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.85195, 1.57388, 1.42122
Dipole moment mu (Debye): 3.0454
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 873.4173
Zero-point vibrational energy (Hartree): 0.09546
Internal energy at 0 K (Hartree): -398.624994
Internal energy at 298.15 K (Hartree): -398.61801
Enthalpy at 298.15 K (Hartree): -398.617066
Free energy at 298.15 K (Hartree): -398.656812
Heat capacity at 298.15 K (cal/mol K): 24.965
Atomization energy at 0 K (kcal/mol): -1365.9302157501
Atomization energy at 298.15 K (kcal/mol): -1373.102016111
Atomization enthalpy at 298.15 K (kcal/mol): -1380.213575608
Atomization free energy at 298.15 K (kcal/mol): -1278.631791179