Molecule SMILES: COC(C=O)C#CCO
Rotational constants A, B, C (GHz): 2.85619, 0.69458, 0.58773
Dipole moment mu (Debye): 2.3454
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1855.4559
Zero-point vibrational energy (Hartree): 0.13141
Internal energy at 0 K (Hartree): -458.908956
Internal energy at 298.15 K (Hartree): -458.898111
Enthalpy at 298.15 K (Hartree): -458.897167
Free energy at 298.15 K (Hartree): -458.947565
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -1651.8565741271
Atomization energy at 298.15 K (kcal/mol): -1660.160400724
Atomization enthalpy at 298.15 K (kcal/mol): -1669.643316732
Atomization free energy at 298.15 K (kcal/mol): -1539.688085359