Molecule SMILES: C#CC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.62721, 1.47423, 1.23972
Dipole moment mu (Debye): 1.3131
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1015.9494
Zero-point vibrational energy (Hartree): 0.136798
Internal energy at 0 K (Hartree): -384.625758
Internal energy at 298.15 K (Hartree): -384.618604
Enthalpy at 298.15 K (Hartree): -384.61766
Free energy at 298.15 K (Hartree): -384.657058
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1747.4989858711
Atomization energy at 298.15 K (kcal/mol): -1758.1202032051
Atomization enthalpy at 298.15 K (kcal/mol): -1767.603119213
Atomization free energy at 298.15 K (kcal/mol): -1631.2560811661