Molecule SMILES: CC1NC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.50492, 1.53383, 1.27078
Dipole moment mu (Debye): 5.4165
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 962.4572
Zero-point vibrational energy (Hartree): 0.106302
Internal energy at 0 K (Hartree): -378.723954
Internal energy at 298.15 K (Hartree): -378.716157
Enthalpy at 298.15 K (Hartree): -378.715213
Free energy at 298.15 K (Hartree): -378.756559
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1415.757567895
Atomization energy at 298.15 K (kcal/mol): -1423.307756183
Atomization enthalpy at 298.15 K (kcal/mol): -1431.012311685
Atomization free energy at 298.15 K (kcal/mol): -1322.215428774