Molecule SMILES: CC#CC12OC3CC1C23
Rotational constants A, B, C (GHz): 5.38916, 0.912, 0.87004
Dipole moment mu (Debye): 1.7737
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1384.2659
Zero-point vibrational energy (Hartree): 0.134984
Internal energy at 0 K (Hartree): -384.597599
Internal energy at 298.15 K (Hartree): -384.589452
Enthalpy at 298.15 K (Hartree): -384.588508
Free energy at 298.15 K (Hartree): -384.631989
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1729.8289599401
Atomization energy at 298.15 K (kcal/mol): -1739.827060837
Atomization enthalpy at 298.15 K (kcal/mol): -1749.309976845
Atomization free energy at 298.15 K (kcal/mol): -1615.525058045