Molecule SMILES: CC(CO)OCCC#C
Rotational constants A, B, C (GHz): 4.17662, 0.62541, 0.57962
Dipole moment mu (Debye): 1.646
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1923.6304
Zero-point vibrational energy (Hartree): 0.179051
Internal energy at 0 K (Hartree): -424.184242
Internal energy at 298.15 K (Hartree): -424.173243
Enthalpy at 298.15 K (Hartree): -424.172298
Free energy at 298.15 K (Hartree): -424.22174
Heat capacity at 298.15 K (cal/mol K): 38.821
Atomization energy at 0 K (kcal/mol): -1960.591629636
Atomization energy at 298.15 K (kcal/mol): -1972.3536583321
Atomization enthalpy at 298.15 K (kcal/mol): -1984.207930851
Atomization free energy at 298.15 K (kcal/mol): -1821.240078497