Molecule SMILES: C#CC1OC11COC1
Rotational constants A, B, C (GHz): 4.69884, 1.43391, 1.24949
Dipole moment mu (Debye): 1.516
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 950.9986
Zero-point vibrational energy (Hartree): 0.105077
Internal energy at 0 K (Hartree): -382.451593
Internal energy at 298.15 K (Hartree): -382.444214
Enthalpy at 298.15 K (Hartree): -382.443269
Free energy at 298.15 K (Hartree): -382.483501
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1405.7236989851
Atomization energy at 298.15 K (kcal/mol): -1413.536813544
Atomization enthalpy at 298.15 K (kcal/mol): -1421.240741537
Atomization free energy at 298.15 K (kcal/mol): -1312.104376257