Molecule SMILES: CC1CC(O1)(C=O)C#C
Rotational constants A, B, C (GHz): 2.1508, 1.4655, 1.02783
Dipole moment mu (Debye): 2.0526
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1195.9847
Zero-point vibrational energy (Hartree): 0.132104
Internal energy at 0 K (Hartree): -421.782947
Internal energy at 298.15 K (Hartree): -421.773586
Enthalpy at 298.15 K (Hartree): -421.772642
Free energy at 298.15 K (Hartree): -421.817664
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1709.460645309
Atomization energy at 298.15 K (kcal/mol): -1718.6963227711
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1792387791
Atomization free energy at 298.15 K (kcal/mol): -1595.105915185