Molecule SMILES: C#CC1=CN(CC1)C=O
Rotational constants A, B, C (GHz): 3.7534, 0.99777, 0.79604
Dipole moment mu (Debye): 3.6057
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1364.955
Zero-point vibrational energy (Hartree): 0.124099
Internal energy at 0 K (Hartree): -400.758623
Internal energy at 298.15 K (Hartree): -400.74998
Enthalpy at 298.15 K (Hartree): -400.749036
Free energy at 298.15 K (Hartree): -400.794274
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1682.268797812
Atomization energy at 298.15 K (kcal/mol): -1691.0664739921
Atomization enthalpy at 298.15 K (kcal/mol): -1699.956393995
Atomization free energy at 298.15 K (kcal/mol): -1575.133558733