Molecule SMILES: CCC(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.99231, 1.18533, 0.79329
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1478.4969
Zero-point vibrational energy (Hartree): 0.178234
Internal energy at 0 K (Hartree): -387.072379
Internal energy at 298.15 K (Hartree): -387.061354
Enthalpy at 298.15 K (Hartree): -387.06041
Free energy at 298.15 K (Hartree): -387.109337
Heat capacity at 298.15 K (cal/mol K): 39.075
Atomization energy at 0 K (kcal/mol): -2027.0724431321
Atomization energy at 298.15 K (kcal/mol): -2038.8187841031
Atomization enthalpy at 298.15 K (kcal/mol): -2050.673684131
Atomization free energy at 298.15 K (kcal/mol): -1887.6380608051