Molecule SMILES: CC#CC1(CCCC1)O
Rotational constants A, B, C (GHz): 2.3289, 1.11316, 0.94891
Dipole moment mu (Debye): 1.7931
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1392.2459
Zero-point vibrational energy (Hartree): 0.181639
Internal energy at 0 K (Hartree): -387.083674
Internal energy at 298.15 K (Hartree): -387.073444
Enthalpy at 298.15 K (Hartree): -387.0725
Free energy at 298.15 K (Hartree): -387.120868
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -2034.160157287
Atomization energy at 298.15 K (kcal/mol): -2046.4053679131
Atomization enthalpy at 298.15 K (kcal/mol): -2058.260267941
Atomization free energy at 298.15 K (kcal/mol): -1894.873867084