Molecule SMILES: CC(O)C#CCC1CN1
Rotational constants A, B, C (GHz): 3.87263, 0.61153, 0.58259
Dipole moment mu (Debye): 2.08
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1975.179
Zero-point vibrational energy (Hartree): 0.169408
Internal energy at 0 K (Hartree): -403.088425
Internal energy at 298.15 K (Hartree): -403.078089
Enthalpy at 298.15 K (Hartree): -403.077145
Free energy at 298.15 K (Hartree): -403.125913
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -1888.537281202
Atomization energy at 298.15 K (kcal/mol): -1899.826795621
Atomization enthalpy at 298.15 K (kcal/mol): -1911.088699644
Atomization free energy at 298.15 K (kcal/mol): -1755.8128526121