Molecule SMILES: CCn1ccc(c1O)O
Rotational constants A, B, C (GHz): 2.97034, 1.28649, 0.97325
Dipole moment mu (Debye): 1.3582
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1223.1907
Zero-point vibrational energy (Hartree): 0.146838
Internal energy at 0 K (Hartree): -439.110625
Internal energy at 298.15 K (Hartree): -439.101198
Enthalpy at 298.15 K (Hartree): -439.100254
Free energy at 298.15 K (Hartree): -439.144924
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -1766.1347481531
Atomization energy at 298.15 K (kcal/mol): -1776.2169352561
Atomization enthalpy at 298.15 K (kcal/mol): -1786.292847269
Atomization free energy at 298.15 K (kcal/mol): -1644.524131462