Molecule SMILES: Cc1cc(n(c1C)C)O
Rotational constants A, B, C (GHz): 2.38707, 1.53111, 0.94935
Dipole moment mu (Debye): 0.9269
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.1684
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1257.2309
Zero-point vibrational energy (Hartree): 0.169141
Internal energy at 0 K (Hartree): -403.193701
Internal energy at 298.15 K (Hartree): -403.183221
Enthalpy at 298.15 K (Hartree): -403.182276
Free energy at 298.15 K (Hartree): -403.229428
Heat capacity at 298.15 K (cal/mol K): 37.045
Atomization energy at 0 K (kcal/mol): -1954.598918686
Atomization energy at 298.15 K (kcal/mol): -1965.798071809
Atomization enthalpy at 298.15 K (kcal/mol): -1977.059348323
Atomization free energy at 298.15 K (kcal/mol): -1820.769446747