Molecule SMILES: CC1C(O)CC=C1C#C
Rotational constants A, B, C (GHz): 2.72084, 1.32032, 1.00736
Dipole moment mu (Debye): 1.1134
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1210.6519
Zero-point vibrational energy (Hartree): 0.158099
Internal energy at 0 K (Hartree): -385.876993
Internal energy at 298.15 K (Hartree): -385.867911
Enthalpy at 298.15 K (Hartree): -385.866967
Free energy at 298.15 K (Hartree): -385.910473
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1904.8085895721
Atomization energy at 298.15 K (kcal/mol): -1915.997075042
Atomization enthalpy at 298.15 K (kcal/mol): -1926.66598306
Atomization free energy at 298.15 K (kcal/mol): -1776.562692715