Molecule SMILES: c1c(nn[nH]1)NCCO
Rotational constants A, B, C (GHz): 5.58241, 0.77004, 0.69677
Dipole moment mu (Debye): 4.7226
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1556.1631
Zero-point vibrational energy (Hartree): 0.137572
Internal energy at 0 K (Hartree): -451.307328
Internal energy at 298.15 K (Hartree): -451.298664
Enthalpy at 298.15 K (Hartree): -451.29772
Free energy at 298.15 K (Hartree): -451.341686
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1580.088369797
Atomization energy at 298.15 K (kcal/mol): -1589.759538505
Atomization enthalpy at 298.15 K (kcal/mol): -1599.242454513
Atomization free energy at 298.15 K (kcal/mol): -1464.531959938