Molecule SMILES: CC12C3OC1C(C#C)C23
Rotational constants A, B, C (GHz): 2.85633, 1.51718, 1.21638
Dipole moment mu (Debye): 1.7291
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1054.4949
Zero-point vibrational energy (Hartree): 0.13456
Internal energy at 0 K (Hartree): -384.587762
Internal energy at 298.15 K (Hartree): -384.579856
Enthalpy at 298.15 K (Hartree): -384.578912
Free energy at 298.15 K (Hartree): -384.620024
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1723.656153907
Atomization energy at 298.15 K (kcal/mol): -1733.805484473
Atomization enthalpy at 298.15 K (kcal/mol): -1743.288400481
Atomization free energy at 298.15 K (kcal/mol): -1608.01691286