Molecule SMILES: OC1(CC#C)COC1=O
Rotational constants A, B, C (GHz): 2.79809, 1.29975, 1.11427
Dipole moment mu (Debye): 3.5246
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1105.2344
Zero-point vibrational energy (Hartree): 0.110144
Internal energy at 0 K (Hartree): -457.744879
Internal energy at 298.15 K (Hartree): -457.73613
Enthalpy at 298.15 K (Hartree): -457.735186
Free energy at 298.15 K (Hartree): -457.778607
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1549.2393998481
Atomization energy at 298.15 K (kcal/mol): -1557.081379821
Atomization enthalpy at 298.15 K (kcal/mol): -1565.378303819
Atomization free energy at 298.15 K (kcal/mol): -1447.3790014231