Molecule SMILES: CC(C#C)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.18258, 1.13534, 1.05003
Dipole moment mu (Debye): 0.8043
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1214.2903
Zero-point vibrational energy (Hartree): 0.135195
Internal energy at 0 K (Hartree): -384.686225
Internal energy at 298.15 K (Hartree): -384.677647
Enthalpy at 298.15 K (Hartree): -384.676702
Free energy at 298.15 K (Hartree): -384.719963
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1785.442572574
Atomization energy at 298.15 K (kcal/mol): -1795.1702170921
Atomization enthalpy at 298.15 K (kcal/mol): -1804.652505591
Atomization free energy at 298.15 K (kcal/mol): -1670.7295348111