Molecule SMILES: OCC#CC1OCC1=O
Rotational constants A, B, C (GHz): 4.01678, 0.69656, 0.63038
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1710.8824
Zero-point vibrational energy (Hartree): 0.10978
Internal energy at 0 K (Hartree): -457.708993
Internal energy at 298.15 K (Hartree): -457.699758
Enthalpy at 298.15 K (Hartree): -457.698813
Free energy at 298.15 K (Hartree): -457.745128
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1526.7206118741
Atomization energy at 298.15 K (kcal/mol): -1534.257622473
Atomization enthalpy at 298.15 K (kcal/mol): -1542.553918962
Atomization free energy at 298.15 K (kcal/mol): -1426.3706276121