Molecule SMILES: CC1NC1C(CO)C#C
Rotational constants A, B, C (GHz): 2.64956, 1.09647, 0.88281
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1372.3035
Zero-point vibrational energy (Hartree): 0.168999
Internal energy at 0 K (Hartree): -403.080067
Internal energy at 298.15 K (Hartree): -403.069958
Enthalpy at 298.15 K (Hartree): -403.069014
Free energy at 298.15 K (Hartree): -403.115552
Heat capacity at 298.15 K (cal/mol K): 37.037
Atomization energy at 0 K (kcal/mol): -1883.29256098
Atomization energy at 298.15 K (kcal/mol): -1894.724519942
Atomization enthalpy at 298.15 K (kcal/mol): -1905.986423965
Atomization free energy at 298.15 K (kcal/mol): -1749.311231863