Molecule SMILES: CCOc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 4.47255, 0.89999, 0.75703
Dipole moment mu (Debye): 1.7804
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1498.052
Zero-point vibrational energy (Hartree): 0.148304
Internal energy at 0 K (Hartree): -435.30454
Internal energy at 298.15 K (Hartree): -435.29517
Enthalpy at 298.15 K (Hartree): -435.294226
Free energy at 298.15 K (Hartree): -435.339155
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1726.943046049
Atomization energy at 298.15 K (kcal/mol): -1737.060373656
Atomization enthalpy at 298.15 K (kcal/mol): -1747.136285669
Atomization free energy at 298.15 K (kcal/mol): -1605.1705320361