Molecule SMILES: C#CC12OC3CC1CC23
Rotational constants A, B, C (GHz): 3.32202, 1.60658, 1.39079
Dipole moment mu (Debye): 1.8299
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 963.3933
Zero-point vibrational energy (Hartree): 0.136943
Internal energy at 0 K (Hartree): -384.614122
Internal energy at 298.15 K (Hartree): -384.607289
Enthalpy at 298.15 K (Hartree): -384.606345
Free energy at 298.15 K (Hartree): -384.64509
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1740.1972911471
Atomization energy at 298.15 K (kcal/mol): -1751.01993887
Atomization enthalpy at 298.15 K (kcal/mol): -1760.502854878
Atomization free energy at 298.15 K (kcal/mol): -1623.746053454