Molecule SMILES: C#CC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.71858, 1.73538, 1.63179
Dipole moment mu (Debye): 1.3666
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 812.0074
Zero-point vibrational energy (Hartree): 0.106999
Internal energy at 0 K (Hartree): -345.299214
Internal energy at 298.15 K (Hartree): -345.292922
Enthalpy at 298.15 K (Hartree): -345.291977
Free energy at 298.15 K (Hartree): -345.329458
Heat capacity at 298.15 K (cal/mol K): 25.06
Atomization energy at 0 K (kcal/mol): -1446.7803578371
Atomization energy at 298.15 K (kcal/mol): -1455.276202188
Atomization enthalpy at 298.15 K (kcal/mol): -1462.980130181
Atomization free energy at 298.15 K (kcal/mol): -1352.372883805