Molecule SMILES: O=C1OCCC1CC#C
Rotational constants A, B, C (GHz): 3.036, 1.23744, 0.97793
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1202.7293
Zero-point vibrational energy (Hartree): 0.135711
Internal energy at 0 K (Hartree): -421.837457
Internal energy at 298.15 K (Hartree): -421.828895
Enthalpy at 298.15 K (Hartree): -421.827951
Free energy at 298.15 K (Hartree): -421.87137
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1743.666160899
Atomization energy at 298.15 K (kcal/mol): -1753.403218052
Atomization enthalpy at 298.15 K (kcal/mol): -1762.88613406
Atomization free energy at 298.15 K (kcal/mol): -1628.806913539