Molecule SMILES: Cc1c(n(c(n1)O)C)C
Rotational constants A, B, C (GHz): 2.34159, 1.61349, 0.97264
Dipole moment mu (Debye): 2.2542
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1220.1831
Zero-point vibrational energy (Hartree): 0.158636
Internal energy at 0 K (Hartree): -419.267425
Internal energy at 298.15 K (Hartree): -419.257541
Enthalpy at 298.15 K (Hartree): -419.256597
Free energy at 298.15 K (Hartree): -419.302143
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1852.257220858
Atomization energy at 298.15 K (kcal/mol): -1862.941189092
Atomization enthalpy at 298.15 K (kcal/mol): -1873.61009711
Atomization free energy at 298.15 K (kcal/mol): -1724.171966305