Molecule SMILES: C#CC1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.40688, 1.19818, 1.09379
Dipole moment mu (Debye): 2.1576
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1145.1015
Zero-point vibrational energy (Hartree): 0.134318
Internal energy at 0 K (Hartree): -384.595559
Internal energy at 298.15 K (Hartree): -384.587596
Enthalpy at 298.15 K (Hartree): -384.586651
Free energy at 298.15 K (Hartree): -384.628077
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1728.54884158
Atomization energy at 298.15 K (kcal/mol): -1738.6624041331
Atomization enthalpy at 298.15 K (kcal/mol): -1748.144692632
Atomization free energy at 298.15 K (kcal/mol): -1613.0702428371