Molecule SMILES: CCOc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.30111, 1.0842, 0.82709
Dipole moment mu (Debye): 3.5349
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1366.0784
Zero-point vibrational energy (Hartree): 0.136598
Internal energy at 0 K (Hartree): -451.313544
Internal energy at 298.15 K (Hartree): -451.304389
Enthalpy at 298.15 K (Hartree): -451.303445
Free energy at 298.15 K (Hartree): -451.348392
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1583.988965741
Atomization energy at 298.15 K (kcal/mol): -1593.35202753
Atomization enthalpy at 298.15 K (kcal/mol): -1602.834943538
Atomization free energy at 298.15 K (kcal/mol): -1468.7400352921