Molecule SMILES: CC#CC1CN(C)C1=O
Rotational constants A, B, C (GHz): 3.51563, 0.83213, 0.75205
Dipole moment mu (Debye): 3.4516
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1585.6581
Zero-point vibrational energy (Hartree): 0.145918
Internal energy at 0 K (Hartree): -401.949273
Internal energy at 298.15 K (Hartree): -401.939138
Enthalpy at 298.15 K (Hartree): -401.938194
Free energy at 298.15 K (Hartree): -401.986653
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1801.560768748
Atomization energy at 298.15 K (kcal/mol): -1811.1993069881
Atomization enthalpy at 298.15 K (kcal/mol): -1821.275219001
Atomization free energy at 298.15 K (kcal/mol): -1682.1395309581