Molecule SMILES: CC1COC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.98109, 1.61888, 1.22861
Dipole moment mu (Debye): 2.0596
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1102.8844
Zero-point vibrational energy (Hartree): 0.131951
Internal energy at 0 K (Hartree): -421.774793
Internal energy at 298.15 K (Hartree): -421.765223
Enthalpy at 298.15 K (Hartree): -421.764279
Free energy at 298.15 K (Hartree): -421.810101
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1704.3439369231
Atomization energy at 298.15 K (kcal/mol): -1713.448465004
Atomization enthalpy at 298.15 K (kcal/mol): -1722.931381012
Atomization free energy at 298.15 K (kcal/mol): -1590.360064618