Molecule SMILES: COC(C)C#CCCO
Rotational constants A, B, C (GHz): 4.35802, 0.50759, 0.48848
Dipole moment mu (Debye): 1.4212
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 2307.9162
Zero-point vibrational energy (Hartree): 0.178892
Internal energy at 0 K (Hartree): -424.181547
Internal energy at 298.15 K (Hartree): -424.169979
Enthalpy at 298.15 K (Hartree): -424.169034
Free energy at 298.15 K (Hartree): -424.220822
Heat capacity at 298.15 K (cal/mol K): 39.175
Atomization energy at 0 K (kcal/mol): -1958.9004928811
Atomization energy at 298.15 K (kcal/mol): -1970.3054689561
Atomization enthalpy at 298.15 K (kcal/mol): -1982.159741475
Atomization free energy at 298.15 K (kcal/mol): -1820.6640252351