Molecule SMILES: c1[nH]c(c(n1)N)CCO
Rotational constants A, B, C (GHz): 3.14886, 0.99648, 0.8054
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1400.0069
Zero-point vibrational energy (Hartree): 0.149021
Internal energy at 0 K (Hartree): -435.297026
Internal energy at 298.15 K (Hartree): -435.28768
Enthalpy at 298.15 K (Hartree): -435.286736
Free energy at 298.15 K (Hartree): -435.33218
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1722.2279434231
Atomization energy at 298.15 K (kcal/mol): -1732.3603312461
Atomization enthalpy at 298.15 K (kcal/mol): -1742.436243259
Atomization free energy at 298.15 K (kcal/mol): -1600.793656761