Molecule SMILES: CC(CO)CCC#C
Rotational constants A, B, C (GHz): 5.77545, 0.77509, 0.71506
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1562.7314
Zero-point vibrational energy (Hartree): 0.174095
Internal energy at 0 K (Hartree): -348.971922
Internal energy at 298.15 K (Hartree): -348.961775
Enthalpy at 298.15 K (Hartree): -348.960831
Free energy at 298.15 K (Hartree): -349.007323
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1867.882822467
Atomization energy at 298.15 K (kcal/mol): -1879.290936087
Atomization enthalpy at 298.15 K (kcal/mol): -1890.553467619
Atomization free energy at 298.15 K (kcal/mol): -1736.598527032