Molecule SMILES: Cn1cccc1O
Rotational constants A, B, C (GHz): 4.06611, 3.26467, 1.83192
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 669.783
Zero-point vibrational energy (Hartree): 0.114073
Internal energy at 0 K (Hartree): -324.60605
Internal energy at 298.15 K (Hartree): -324.599064
Enthalpy at 298.15 K (Hartree): -324.59812
Free energy at 298.15 K (Hartree): -324.637077
Heat capacity at 298.15 K (cal/mol K): 25.178
Atomization energy at 0 K (kcal/mol): -1394.223969051
Atomization energy at 298.15 K (kcal/mol): -1402.283067138
Atomization enthalpy at 298.15 K (kcal/mol): -1409.988250149
Atomization free energy at 298.15 K (kcal/mol): -1302.441365166