Molecule SMILES: CC(O)C(C)NCC#N
Rotational constants A, B, C (GHz): 2.54894, 0.83568, 0.74607
Dipole moment mu (Debye): 3.6294
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1604.6413
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -420.410529
Internal energy at 298.15 K (Hartree): -420.399763
Enthalpy at 298.15 K (Hartree): -420.398819
Free energy at 298.15 K (Hartree): -420.447253
Heat capacity at 298.15 K (cal/mol K): 38.404
Atomization energy at 0 K (kcal/mol): -1941.71364888
Atomization energy at 298.15 K (kcal/mol): -1953.621259664
Atomization enthalpy at 298.15 K (kcal/mol): -1965.476159692
Atomization free energy at 298.15 K (kcal/mol): -1801.516215609