Molecule SMILES: CC#CC1COCC1O
Rotational constants A, B, C (GHz): 2.94744, 1.00711, 0.82984
Dipole moment mu (Debye): 2.4132
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1428.7307
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -423.001689
Internal energy at 298.15 K (Hartree): -422.991959
Enthalpy at 298.15 K (Hartree): -422.991015
Free energy at 298.15 K (Hartree): -423.038956
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1846.3805990731
Atomization energy at 298.15 K (kcal/mol): -1857.1618312021
Atomization enthalpy at 298.15 K (kcal/mol): -1867.83073922
Atomization free energy at 298.15 K (kcal/mol): -1720.255055127