Molecule SMILES: Cc1ccoc1CC#C
Rotational constants A, B, C (GHz): 2.95248, 1.24698, 0.95611
Dipole moment mu (Debye): 0.6625
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1227.7201
Zero-point vibrational energy (Hartree): 0.134571
Internal energy at 0 K (Hartree): -384.689881
Internal energy at 298.15 K (Hartree): -384.680949
Enthalpy at 298.15 K (Hartree): -384.680004
Free energy at 298.15 K (Hartree): -384.724526
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1787.7367454781
Atomization energy at 298.15 K (kcal/mol): -1797.2422518101
Atomization enthalpy at 298.15 K (kcal/mol): -1806.724540309
Atomization free energy at 298.15 K (kcal/mol): -1673.5928583781