Molecule SMILES: CC(O)(CC#C)CC#N
Rotational constants A, B, C (GHz): 4.34284, 0.86291, 0.85009
Dipole moment mu (Debye): 4.7651
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1384.6873
Zero-point vibrational energy (Hartree): 0.144007
Internal energy at 0 K (Hartree): -401.935954
Internal energy at 298.15 K (Hartree): -401.925812
Enthalpy at 298.15 K (Hartree): -401.924868
Free energy at 298.15 K (Hartree): -401.970885
Heat capacity at 298.15 K (cal/mol K): 37.146
Atomization energy at 0 K (kcal/mol): -1793.202976377
Atomization energy at 298.15 K (kcal/mol): -1802.837122054
Atomization enthalpy at 298.15 K (kcal/mol): -1812.913034067
Atomization free energy at 298.15 K (kcal/mol): -1672.244969046