Molecule SMILES: C1Cc2c(onn2)C1
Rotational constants A, B, C (GHz): 4.68697, 2.0548, 1.47291
Dipole moment mu (Debye): 4.2979
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 803.2608
Zero-point vibrational energy (Hartree): 0.10891
Internal energy at 0 K (Hartree): -378.708335
Internal energy at 298.15 K (Hartree): -378.701988
Enthalpy at 298.15 K (Hartree): -378.701044
Free energy at 298.15 K (Hartree): -378.738885
Heat capacity at 298.15 K (cal/mol K): 23.601
Atomization energy at 0 K (kcal/mol): -1405.956504824
Atomization energy at 298.15 K (kcal/mol): -1414.416581162
Atomization enthalpy at 298.15 K (kcal/mol): -1422.121136664
Atomization free energy at 298.15 K (kcal/mol): -1311.1248347081