Molecule SMILES: CC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 2.92377, 1.77204, 1.66865
Dipole moment mu (Debye): 3.7505
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 858.874
Zero-point vibrational energy (Hartree): 0.105378
Internal energy at 0 K (Hartree): -382.530408
Internal energy at 298.15 K (Hartree): -382.522583
Enthalpy at 298.15 K (Hartree): -382.521638
Free energy at 298.15 K (Hartree): -382.562496
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1455.1808208201
Atomization energy at 298.15 K (kcal/mol): -1462.714066365
Atomization enthalpy at 298.15 K (kcal/mol): -1470.417994358
Atomization free energy at 298.15 K (kcal/mol): -1361.674449712