Molecule SMILES: CC(O)(CO)CC#C
Rotational constants A, B, C (GHz): 4.45071, 1.17503, 1.16449
Dipole moment mu (Debye): 1.9488
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1092.5894
Zero-point vibrational energy (Hartree): 0.150409
Internal energy at 0 K (Hartree): -384.908121
Internal energy at 298.15 K (Hartree): -384.89864
Enthalpy at 298.15 K (Hartree): -384.897696
Free energy at 298.15 K (Hartree): -384.941699
Heat capacity at 298.15 K (cal/mol K): 35.263
Atomization energy at 0 K (kcal/mol): -1691.513887909
Atomization energy at 298.15 K (kcal/mol): -1701.562189526
Atomization enthalpy at 298.15 K (kcal/mol): -1711.638729048
Atomization free energy at 298.15 K (kcal/mol): -1572.200581667