Molecule SMILES: CC(O)C1NC1(C)C#N
Rotational constants A, B, C (GHz): 2.85695, 0.98349, 0.94542
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1353.972
Zero-point vibrational energy (Hartree): 0.157221
Internal energy at 0 K (Hartree): -419.198679
Internal energy at 298.15 K (Hartree): -419.188489
Enthalpy at 298.15 K (Hartree): -419.187545
Free energy at 298.15 K (Hartree): -419.234115
Heat capacity at 298.15 K (cal/mol K): 36.566
Atomization energy at 0 K (kcal/mol): -1809.1184871441
Atomization energy at 298.15 K (kcal/mol): -1819.610437624
Atomization enthalpy at 298.15 K (kcal/mol): -1830.279345642
Atomization free energy at 298.15 K (kcal/mol): -1681.483784053