Molecule SMILES: CC1(CC2(CC2)O1)C#C
Rotational constants A, B, C (GHz): 3.18611, 1.20124, 1.02784
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1229.2374
Zero-point vibrational energy (Hartree): 0.156187
Internal energy at 0 K (Hartree): -385.826537
Internal energy at 298.15 K (Hartree): -385.817458
Enthalpy at 298.15 K (Hartree): -385.816514
Free energy at 298.15 K (Hartree): -385.860415
Heat capacity at 298.15 K (cal/mol K): 35.046
Atomization energy at 0 K (kcal/mol): -1873.146995468
Atomization energy at 298.15 K (kcal/mol): -1884.3373634651
Atomization enthalpy at 298.15 K (kcal/mol): -1895.006271483
Atomization free energy at 298.15 K (kcal/mol): -1745.1508471931