Molecule SMILES: CCOC(C=O)C#N
Rotational constants A, B, C (GHz): 3.04813, 1.28253, 0.95282
Dipole moment mu (Debye): 4.032
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1188.611
Zero-point vibrational energy (Hartree): 0.115433
Internal energy at 0 K (Hartree): -399.802412
Internal energy at 298.15 K (Hartree): -399.793237
Enthalpy at 298.15 K (Hartree): -399.792293
Free energy at 298.15 K (Hartree): -399.837863
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1476.9189875981
Atomization energy at 298.15 K (kcal/mol): -1484.493021228
Atomization enthalpy at 298.15 K (kcal/mol): -1492.790572735
Atomization free energy at 298.15 K (kcal/mol): -1378.529341452