Molecule SMILES: CC1CC(O)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.73607, 1.18881, 0.8893
Dipole moment mu (Debye): 1.8335
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1328.579
Zero-point vibrational energy (Hartree): 0.157904
Internal energy at 0 K (Hartree): -385.876731
Internal energy at 298.15 K (Hartree): -385.867444
Enthalpy at 298.15 K (Hartree): -385.8665
Free energy at 298.15 K (Hartree): -385.910692
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1904.6441822141
Atomization energy at 298.15 K (kcal/mol): -1915.704028339
Atomization enthalpy at 298.15 K (kcal/mol): -1926.372936357
Atomization free energy at 298.15 K (kcal/mol): -1776.700117186