Molecule SMILES: C#CC1C2CC3OC3C12
Rotational constants A, B, C (GHz): 2.7215, 1.68263, 1.45731
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 961.9689
Zero-point vibrational energy (Hartree): 0.136304
Internal energy at 0 K (Hartree): -384.624318
Internal energy at 298.15 K (Hartree): -384.616988
Enthalpy at 298.15 K (Hartree): -384.616044
Free energy at 298.15 K (Hartree): -384.655909
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1746.5953729111
Atomization energy at 298.15 K (kcal/mol): -1757.1061486611
Atomization enthalpy at 298.15 K (kcal/mol): -1766.589064669
Atomization free energy at 298.15 K (kcal/mol): -1630.5350733251