Molecule SMILES: C#CC12CC1OCC2
Rotational constants A, B, C (GHz): 4.46814, 1.63766, 1.44274
Dipole moment mu (Debye): 1.0112
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 891.2049
Zero-point vibrational energy (Hartree): 0.130809
Internal energy at 0 K (Hartree): -346.558188
Internal energy at 298.15 K (Hartree): -346.551118
Enthalpy at 298.15 K (Hartree): -346.550174
Free energy at 298.15 K (Hartree): -346.589158
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1608.946253689
Atomization energy at 298.15 K (kcal/mol): -1618.731001526
Atomization enthalpy at 298.15 K (kcal/mol): -1627.621549038
Atomization free energy at 298.15 K (kcal/mol): -1501.6233894191