Molecule SMILES: c1c2n(cn1)CCO2
Rotational constants A, B, C (GHz): 5.03772, 2.14682, 1.54316
Dipole moment mu (Debye): 4.7956
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 770.9926
Zero-point vibrational energy (Hartree): 0.111232
Internal energy at 0 K (Hartree): -378.744723
Internal energy at 298.15 K (Hartree): -378.738841
Enthalpy at 298.15 K (Hartree): -378.737896
Free energy at 298.15 K (Hartree): -378.774802
Heat capacity at 298.15 K (cal/mol K): 22.316
Atomization energy at 0 K (kcal/mol): -1428.790302316
Atomization energy at 298.15 K (kcal/mol): -1437.542170339
Atomization enthalpy at 298.15 K (kcal/mol): -1445.246098332
Atomization free energy at 298.15 K (kcal/mol): -1333.663075461