Molecule SMILES: CCC(CC=O)CC#C
Rotational constants A, B, C (GHz): 3.14964, 0.8359, 0.73233
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1573.0553
Zero-point vibrational energy (Hartree): 0.178763
Internal energy at 0 K (Hartree): -387.071864
Internal energy at 298.15 K (Hartree): -387.061047
Enthalpy at 298.15 K (Hartree): -387.060102
Free energy at 298.15 K (Hartree): -387.108994
Heat capacity at 298.15 K (cal/mol K): 38.241
Atomization energy at 0 K (kcal/mol): -2026.7492759971
Atomization energy at 298.15 K (kcal/mol): -2038.62613884
Atomization enthalpy at 298.15 K (kcal/mol): -2050.480411359
Atomization free energy at 298.15 K (kcal/mol): -1887.4228252181