Molecule SMILES: CC#CC12CC1OC2
Rotational constants A, B, C (GHz): 5.94854, 1.06995, 0.9915
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1201.5868
Zero-point vibrational energy (Hartree): 0.129238
Internal energy at 0 K (Hartree): -346.535539
Internal energy at 298.15 K (Hartree): -346.527468
Enthalpy at 298.15 K (Hartree): -346.526524
Free energy at 298.15 K (Hartree): -346.569963
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1594.7338023481
Atomization energy at 298.15 K (kcal/mol): -1603.8904136761
Atomization enthalpy at 298.15 K (kcal/mol): -1612.780961188
Atomization free energy at 298.15 K (kcal/mol): -1489.578354164