Molecule SMILES: OCC#CC1OC1C=O
Rotational constants A, B, C (GHz): 3.45578, 0.68859, 0.59934
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1762.0781
Zero-point vibrational energy (Hartree): 0.109146
Internal energy at 0 K (Hartree): -457.701633
Internal energy at 298.15 K (Hartree): -457.692104
Enthalpy at 298.15 K (Hartree): -457.69116
Free energy at 298.15 K (Hartree): -457.738525
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1522.1021456341
Atomization energy at 298.15 K (kcal/mol): -1529.454668587
Atomization enthalpy at 298.15 K (kcal/mol): -1537.7515925851
Atomization free energy at 298.15 K (kcal/mol): -1422.2271856851