Molecule SMILES: C#CC1(COC1)OC=O
Rotational constants A, B, C (GHz): 2.29983, 1.33919, 0.98528
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1183.3077
Zero-point vibrational energy (Hartree): 0.109325
Internal energy at 0 K (Hartree): -457.713234
Internal energy at 298.15 K (Hartree): -457.704315
Enthalpy at 298.15 K (Hartree): -457.703371
Free energy at 298.15 K (Hartree): -457.748027
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1529.3818775431
Atomization energy at 298.15 K (kcal/mol): -1537.1171809861
Atomization enthalpy at 298.15 K (kcal/mol): -1545.414104984
Atomization free energy at 298.15 K (kcal/mol): -1428.1897762031