Molecule SMILES: CC1CC2(CC2C#C)O1
Rotational constants A, B, C (GHz): 3.02718, 1.12468, 0.95595
Dipole moment mu (Debye): 1.4739
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1294.4832
Zero-point vibrational energy (Hartree): 0.156845
Internal energy at 0 K (Hartree): -385.831248
Internal energy at 298.15 K (Hartree): -385.822197
Enthalpy at 298.15 K (Hartree): -385.821253
Free energy at 298.15 K (Hartree): -385.865219
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1876.1031903671
Atomization energy at 298.15 K (kcal/mol): -1887.3111286161
Atomization enthalpy at 298.15 K (kcal/mol): -1897.980036634
Atomization free energy at 298.15 K (kcal/mol): -1748.1654004291