Molecule SMILES: OC1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 4.0299, 1.45825, 1.13114
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 993.8711
Zero-point vibrational energy (Hartree): 0.104349
Internal energy at 0 K (Hartree): -382.504408
Internal energy at 298.15 K (Hartree): -382.496305
Enthalpy at 298.15 K (Hartree): -382.49536
Free energy at 298.15 K (Hartree): -382.53705
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1438.8655868201
Atomization energy at 298.15 K (kcal/mol): -1446.224384863
Atomization enthalpy at 298.15 K (kcal/mol): -1453.928312856
Atomization free energy at 298.15 K (kcal/mol): -1345.7068556981