Molecule SMILES: C#CC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.2112, 1.35824, 1.17046
Dipole moment mu (Debye): 1.041
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1075.7804
Zero-point vibrational energy (Hartree): 0.136174
Internal energy at 0 K (Hartree): -421.771959
Internal energy at 298.15 K (Hartree): -421.764156
Enthalpy at 298.15 K (Hartree): -421.763212
Free energy at 298.15 K (Hartree): -421.804087
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1702.5655764171
Atomization energy at 298.15 K (kcal/mol): -1712.7789129011
Atomization enthalpy at 298.15 K (kcal/mol): -1722.2618289091
Atomization free energy at 298.15 K (kcal/mol): -1586.586225492