Molecule SMILES: CC(=O)OCCC#N
Rotational constants A, B, C (GHz): 7.56364, 0.81146, 0.74297
Dipole moment mu (Debye): 4.5117
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1433.8068
Zero-point vibrational energy (Hartree): 0.116828
Internal energy at 0 K (Hartree): -399.853856
Internal energy at 298.15 K (Hartree): -399.844824
Enthalpy at 298.15 K (Hartree): -399.84388
Free energy at 298.15 K (Hartree): -399.889384
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1509.2005605941
Atomization energy at 298.15 K (kcal/mol): -1516.864328011
Atomization enthalpy at 298.15 K (kcal/mol): -1525.161879518
Atomization free energy at 298.15 K (kcal/mol): -1410.859232641