Molecule SMILES: CC1(O)C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.23741, 1.58621, 1.25652
Dipole moment mu (Debye): 0.6757
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1090.2561
Zero-point vibrational energy (Hartree): 0.15688
Internal energy at 0 K (Hartree): -385.827796
Internal energy at 298.15 K (Hartree): -385.81882
Enthalpy at 298.15 K (Hartree): -385.817876
Free energy at 298.15 K (Hartree): -385.860779
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1873.937029299
Atomization energy at 298.15 K (kcal/mol): -1885.192030723
Atomization enthalpy at 298.15 K (kcal/mol): -1895.860938741
Atomization free energy at 298.15 K (kcal/mol): -1745.379260469