Molecule SMILES: COCC1CC(O1)C#C
Rotational constants A, B, C (GHz): 7.0614, 0.67169, 0.64773
Dipole moment mu (Debye): 1.5354
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1735.3551
Zero-point vibrational energy (Hartree): 0.156602
Internal energy at 0 K (Hartree): -422.955788
Internal energy at 298.15 K (Hartree): -422.94599
Enthalpy at 298.15 K (Hartree): -422.945046
Free energy at 298.15 K (Hartree): -422.991806
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1817.5773084641
Atomization energy at 298.15 K (kcal/mol): -1828.315869981
Atomization enthalpy at 298.15 K (kcal/mol): -1838.984777999
Atomization free energy at 298.15 K (kcal/mol): -1690.6680057771