Molecule SMILES: c1c(nn(n1)CCO)N
Rotational constants A, B, C (GHz): 4.65396, 0.84162, 0.75665
Dipole moment mu (Debye): 1.4536
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1478.3147
Zero-point vibrational energy (Hartree): 0.137505
Internal energy at 0 K (Hartree): -451.320265
Internal energy at 298.15 K (Hartree): -451.311254
Enthalpy at 298.15 K (Hartree): -451.31031
Free energy at 298.15 K (Hartree): -451.355143
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1588.20645373
Atomization energy at 298.15 K (kcal/mol): -1597.659876815
Atomization enthalpy at 298.15 K (kcal/mol): -1607.142792823
Atomization free energy at 298.15 K (kcal/mol): -1472.976348551