Molecule SMILES: CC1(CO)NC1C#C
Rotational constants A, B, C (GHz): 3.7516, 1.39066, 1.18988
Dipole moment mu (Debye): 3.1783
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1043.2754
Zero-point vibrational energy (Hartree): 0.139853
Internal energy at 0 K (Hartree): -363.800035
Internal energy at 298.15 K (Hartree): -363.791042
Enthalpy at 298.15 K (Hartree): -363.790097
Free energy at 298.15 K (Hartree): -363.833189
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1611.760631554
Atomization energy at 298.15 K (kcal/mol): -1621.226604819
Atomization enthalpy at 298.15 K (kcal/mol): -1630.709520827
Atomization free energy at 298.15 K (kcal/mol): -1498.814659135