Molecule SMILES: CCC#CC1OC1(C)C
Rotational constants A, B, C (GHz): 4.46701, 0.64403, 0.61023
Dipole moment mu (Debye): 1.9648
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1944.8037
Zero-point vibrational energy (Hartree): 0.178931
Internal energy at 0 K (Hartree): -387.062058
Internal energy at 298.15 K (Hartree): -387.051237
Enthalpy at 298.15 K (Hartree): -387.050292
Free energy at 298.15 K (Hartree): -387.098944
Heat capacity at 298.15 K (cal/mol K): 38.424
Atomization energy at 0 K (kcal/mol): -2020.595922743
Atomization energy at 298.15 K (kcal/mol): -2032.4702755501
Atomization enthalpy at 298.15 K (kcal/mol): -2044.324548069
Atomization free energy at 298.15 K (kcal/mol): -1881.1163597681