Molecule SMILES: CC12OC3C1C2C3C#C
Rotational constants A, B, C (GHz): 4.9276, 1.15395, 1.07007
Dipole moment mu (Debye): 1.5326
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1145.8577
Zero-point vibrational energy (Hartree): 0.134332
Internal energy at 0 K (Hartree): -384.590931
Internal energy at 298.15 K (Hartree): -384.583055
Enthalpy at 298.15 K (Hartree): -384.582111
Free energy at 298.15 K (Hartree): -384.623021
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1725.6447299281
Atomization energy at 298.15 K (kcal/mol): -1735.812885764
Atomization enthalpy at 298.15 K (kcal/mol): -1745.295801772
Atomization free energy at 298.15 K (kcal/mol): -1609.897557333