Molecule SMILES: CC1CC(O)C=C1C#C
Rotational constants A, B, C (GHz): 2.72257, 1.18271, 0.885
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1319.5688
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -385.877163
Internal energy at 298.15 K (Hartree): -385.867946
Enthalpy at 298.15 K (Hartree): -385.867002
Free energy at 298.15 K (Hartree): -385.911046
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -1904.915266102
Atomization energy at 298.15 K (kcal/mol): -1916.0190378571
Atomization enthalpy at 298.15 K (kcal/mol): -1926.687945875
Atomization free energy at 298.15 K (kcal/mol): -1776.922255372