Molecule SMILES: CC1(OCCC1=O)C#C
Rotational constants A, B, C (GHz): 2.03105, 1.63821, 1.43604
Dipole moment mu (Debye): 1.8165
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1038.5287
Zero-point vibrational energy (Hartree): 0.133499
Internal energy at 0 K (Hartree): -421.815285
Internal energy at 298.15 K (Hartree): -421.806386
Enthalpy at 298.15 K (Hartree): -421.805441
Free energy at 298.15 K (Hartree): -421.848807
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1729.7530313511
Atomization energy at 298.15 K (kcal/mol): -1739.278617971
Atomization enthalpy at 298.15 K (kcal/mol): -1748.76090647
Atomization free energy at 298.15 K (kcal/mol): -1614.6484279721