Molecule SMILES: C#CC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.36831, 1.49753, 1.40014
Dipole moment mu (Debye): 1.1048
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 956.9599
Zero-point vibrational energy (Hartree): 0.112563
Internal energy at 0 K (Hartree): -383.407855
Internal energy at 298.15 K (Hartree): -383.401047
Enthalpy at 298.15 K (Hartree): -383.400102
Free energy at 298.15 K (Hartree): -383.438843
Heat capacity at 298.15 K (cal/mol K): 27.854
Atomization energy at 0 K (kcal/mol): -1611.105512158
Atomization energy at 298.15 K (kcal/mol): -1620.1667421181
Atomization enthalpy at 298.15 K (kcal/mol): -1628.463038607
Atomization free energy at 298.15 K (kcal/mol): -1508.0377864171