Molecule SMILES: CCc1cc(no1)O
Rotational constants A, B, C (GHz): 6.19109, 1.23888, 1.11003
Dipole moment mu (Debye): 1.9095
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1062.2143
Zero-point vibrational energy (Hartree): 0.119076
Internal energy at 0 K (Hartree): -399.808065
Internal energy at 298.15 K (Hartree): -399.800551
Enthalpy at 298.15 K (Hartree): -399.799607
Free energy at 298.15 K (Hartree): -399.840438
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1480.4662959751
Atomization energy at 298.15 K (kcal/mol): -1489.082622054
Atomization enthalpy at 298.15 K (kcal/mol): -1497.380173561
Atomization free energy at 298.15 K (kcal/mol): -1380.1451771271