Molecule SMILES: CC(C)C(OC=O)C#C
Rotational constants A, B, C (GHz): 2.0739, 1.19086, 0.79429
Dipole moment mu (Debye): 3.8817
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1437.0282
Zero-point vibrational energy (Hartree): 0.154949
Internal energy at 0 K (Hartree): -423.018346
Internal energy at 298.15 K (Hartree): -423.00781
Enthalpy at 298.15 K (Hartree): -423.006866
Free energy at 298.15 K (Hartree): -423.054705
Heat capacity at 298.15 K (cal/mol K): 37.084
Atomization energy at 0 K (kcal/mol): -1856.8330164861
Atomization energy at 298.15 K (kcal/mol): -1867.108476361
Atomization enthalpy at 298.15 K (kcal/mol): -1877.7773843791
Atomization free energy at 298.15 K (kcal/mol): -1730.137694368