Molecule SMILES: CC#CCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.54925, 0.96353, 0.81214
Dipole moment mu (Debye): 2.856
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1485.2118
Zero-point vibrational energy (Hartree): 0.14491
Internal energy at 0 K (Hartree): -401.908189
Internal energy at 298.15 K (Hartree): -401.898089
Enthalpy at 298.15 K (Hartree): -401.897145
Free energy at 298.15 K (Hartree): -401.945979
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1775.7801889921
Atomization energy at 298.15 K (kcal/mol): -1785.4406900471
Atomization enthalpy at 298.15 K (kcal/mol): -1795.51660206
Atomization free energy at 298.15 K (kcal/mol): -1656.6162298921