Molecule SMILES: CC1OC(CC#C)C1=O
Rotational constants A, B, C (GHz): 3.15332, 1.00059, 0.84424
Dipole moment mu (Debye): 0.8235
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1372.6444
Zero-point vibrational energy (Hartree): 0.132315
Internal energy at 0 K (Hartree): -421.792423
Internal energy at 298.15 K (Hartree): -421.782984
Enthalpy at 298.15 K (Hartree): -421.782039
Free energy at 298.15 K (Hartree): -421.827548
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1715.4069205931
Atomization energy at 298.15 K (kcal/mol): -1724.5936523531
Atomization enthalpy at 298.15 K (kcal/mol): -1734.075940852
Atomization free energy at 298.15 K (kcal/mol): -1601.3082141411