Molecule SMILES: C1CN(C1)CC#CC=O
Rotational constants A, B, C (GHz): 6.39505, 0.58273, 0.54806
Dipole moment mu (Debye): 4.1863
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1954.2337
Zero-point vibrational energy (Hartree): 0.146156
Internal energy at 0 K (Hartree): -401.893406
Internal energy at 298.15 K (Hartree): -401.883998
Enthalpy at 298.15 K (Hartree): -401.883054
Free energy at 298.15 K (Hartree): -401.929651
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1766.5037234451
Atomization energy at 298.15 K (kcal/mol): -1776.598460728
Atomization enthalpy at 298.15 K (kcal/mol): -1786.674372741
Atomization free energy at 298.15 K (kcal/mol): -1646.37026294