Molecule SMILES: C#CC12CC1OCCO2
Rotational constants A, B, C (GHz): 3.10921, 1.39655, 1.19942
Dipole moment mu (Debye): 0.6803
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1069.1437
Zero-point vibrational energy (Hartree): 0.135065
Internal energy at 0 K (Hartree): -421.757454
Internal energy at 298.15 K (Hartree): -421.749475
Enthalpy at 298.15 K (Hartree): -421.748531
Free energy at 298.15 K (Hartree): -421.789888
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1693.4635583721
Atomization energy at 298.15 K (kcal/mol): -1703.5664532721
Atomization enthalpy at 298.15 K (kcal/mol): -1713.0493692801
Atomization free energy at 298.15 K (kcal/mol): -1577.6762252011