Molecule SMILES: CC(OC(C)=O)C#N
Rotational constants A, B, C (GHz): 3.81476, 1.24238, 1.08165
Dipole moment mu (Debye): 3.1246
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1105.7804
Zero-point vibrational energy (Hartree): 0.116188
Internal energy at 0 K (Hartree): -399.852355
Internal energy at 298.15 K (Hartree): -399.84333
Enthalpy at 298.15 K (Hartree): -399.842386
Free energy at 298.15 K (Hartree): -399.887464
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1508.258669585
Atomization energy at 298.15 K (kcal/mol): -1515.926829565
Atomization enthalpy at 298.15 K (kcal/mol): -1524.224381072
Atomization free energy at 298.15 K (kcal/mol): -1409.654415361