Molecule SMILES: CC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 3.15547, 1.61246, 1.34187
Dipole moment mu (Debye): 4.0977
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 928.937
Zero-point vibrational energy (Hartree): 0.106024
Internal energy at 0 K (Hartree): -378.721084
Internal energy at 298.15 K (Hartree): -378.713078
Enthalpy at 298.15 K (Hartree): -378.712134
Free energy at 298.15 K (Hartree): -378.754199
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1413.956617065
Atomization energy at 298.15 K (kcal/mol): -1421.375655972
Atomization enthalpy at 298.15 K (kcal/mol): -1429.080211474
Atomization free energy at 298.15 K (kcal/mol): -1320.734507534