Molecule SMILES: CC12CC3OC1C23C#C
Rotational constants A, B, C (GHz): 2.46761, 1.64655, 1.2704
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1043.8433
Zero-point vibrational energy (Hartree): 0.134511
Internal energy at 0 K (Hartree): -384.595418
Internal energy at 298.15 K (Hartree): -384.587444
Enthalpy at 298.15 K (Hartree): -384.586499
Free energy at 298.15 K (Hartree): -384.627642
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1728.460362811
Atomization energy at 298.15 K (kcal/mol): -1738.5670227651
Atomization enthalpy at 298.15 K (kcal/mol): -1748.049311264
Atomization free energy at 298.15 K (kcal/mol): -1612.797276422