Molecule SMILES: NC1C(CO)C1(O)C#N
Rotational constants A, B, C (GHz): 2.02758, 1.38057, 1.0443
Dipole moment mu (Debye): 4.0426
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1192.2127
Zero-point vibrational energy (Hartree): 0.135096
Internal energy at 0 K (Hartree): -455.11759
Internal energy at 298.15 K (Hartree): -455.107916
Enthalpy at 298.15 K (Hartree): -455.106971
Free energy at 298.15 K (Hartree): -455.15213
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1621.9011769941
Atomization energy at 298.15 K (kcal/mol): -1630.939189121
Atomization enthalpy at 298.15 K (kcal/mol): -1640.42147762
Atomization free energy at 298.15 K (kcal/mol): -1506.819163939