Molecule SMILES: CC1(OC11COC1)C#C
Rotational constants A, B, C (GHz): 2.79324, 1.31746, 1.06326
Dipole moment mu (Debye): 1.779
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1159.071
Zero-point vibrational energy (Hartree): 0.13249
Internal energy at 0 K (Hartree): -421.748331
Internal energy at 298.15 K (Hartree): -421.739366
Enthalpy at 298.15 K (Hartree): -421.738422
Free energy at 298.15 K (Hartree): -421.781984
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1687.7387937651
Atomization energy at 298.15 K (kcal/mol): -1697.222964791
Atomization enthalpy at 298.15 K (kcal/mol): -1706.705880799
Atomization free energy at 298.15 K (kcal/mol): -1572.716394065