Molecule SMILES: Cc1cocc1C#C
Rotational constants A, B, C (GHz): 3.47432, 1.90067, 1.23796
Dipole moment mu (Debye): 0.6722
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 924.6742
Zero-point vibrational energy (Hartree): 0.106556
Internal energy at 0 K (Hartree): -345.407691
Internal energy at 298.15 K (Hartree): -345.400236
Enthalpy at 298.15 K (Hartree): -345.399292
Free energy at 298.15 K (Hartree): -345.439393
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1514.85065163
Atomization energy at 298.15 K (kcal/mol): -1522.616703014
Atomization enthalpy at 298.15 K (kcal/mol): -1530.321258516
Atomization free energy at 298.15 K (kcal/mol): -1421.35808572