Molecule SMILES: CCc1ccco1
Rotational constants A, B, C (GHz): 6.74576, 1.93938, 1.6488
Dipole moment mu (Debye): 0.4655
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 775.2868
Zero-point vibrational energy (Hartree): 0.126129
Internal energy at 0 K (Hartree): -308.555641
Internal energy at 298.15 K (Hartree): -308.54904
Enthalpy at 298.15 K (Hartree): -308.548096
Free energy at 298.15 K (Hartree): -308.586483
Heat capacity at 298.15 K (cal/mol K): 24.157
Atomization energy at 0 K (kcal/mol): -1511.196039214
Atomization energy at 298.15 K (kcal/mol): -1520.385908519
Atomization enthalpy at 298.15 K (kcal/mol): -1528.684087535
Atomization free energy at 298.15 K (kcal/mol): -1412.919972197