Molecule SMILES: c1c(nc[nH]1)NCCO
Rotational constants A, B, C (GHz): 4.27737, 0.87611, 0.81923
Dipole moment mu (Debye): 3.7617
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1417.1278
Zero-point vibrational energy (Hartree): 0.150061
Internal energy at 0 K (Hartree): -435.289551
Internal energy at 298.15 K (Hartree): -435.28097
Enthalpy at 298.15 K (Hartree): -435.280026
Free energy at 298.15 K (Hartree): -435.323692
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1717.5373136481
Atomization energy at 298.15 K (kcal/mol): -1728.149745856
Atomization enthalpy at 298.15 K (kcal/mol): -1738.225657869
Atomization free energy at 298.15 K (kcal/mol): -1595.467360369