Molecule SMILES: C#CC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.9755, 1.28378, 1.1628
Dipole moment mu (Debye): 1.009
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1074.5853
Zero-point vibrational energy (Hartree): 0.135798
Internal energy at 0 K (Hartree): -384.593063
Internal energy at 298.15 K (Hartree): -384.585666
Enthalpy at 298.15 K (Hartree): -384.584722
Free energy at 298.15 K (Hartree): -384.624672
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1726.982579116
Atomization energy at 298.15 K (kcal/mol): -1737.4513117631
Atomization enthalpy at 298.15 K (kcal/mol): -1746.934227771
Atomization free energy at 298.15 K (kcal/mol): -1610.933574692