Molecule SMILES: C#CC1=CCN(C1)C=O
Rotational constants A, B, C (GHz): 5.92596, 0.87241, 0.76771
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1400.0816
Zero-point vibrational energy (Hartree): 0.123888
Internal energy at 0 K (Hartree): -400.753307
Internal energy at 298.15 K (Hartree): -400.744842
Enthalpy at 298.15 K (Hartree): -400.743898
Free energy at 298.15 K (Hartree): -400.78714
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1678.932959968
Atomization energy at 298.15 K (kcal/mol): -1687.8423327501
Atomization enthalpy at 298.15 K (kcal/mol): -1696.732252753
Atomization free energy at 298.15 K (kcal/mol): -1570.6569095271