Molecule SMILES: COC(CO)CC#C
Rotational constants A, B, C (GHz): 3.42501, 1.24877, 0.97967
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1184.634
Zero-point vibrational energy (Hartree): 0.150725
Internal energy at 0 K (Hartree): -384.889961
Internal energy at 298.15 K (Hartree): -384.880307
Enthalpy at 298.15 K (Hartree): -384.879363
Free energy at 298.15 K (Hartree): -384.924869
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1680.1183244691
Atomization energy at 298.15 K (kcal/mol): -1690.0580670291
Atomization enthalpy at 298.15 K (kcal/mol): -1700.134606551
Atomization free energy at 298.15 K (kcal/mol): -1561.639605197