Molecule SMILES: c1c(onc1N)CCO
Rotational constants A, B, C (GHz): 5.9301, 0.74822, 0.69966
Dipole moment mu (Debye): 2.2362
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1577.9649
Zero-point vibrational energy (Hartree): 0.136235
Internal energy at 0 K (Hartree): -455.138008
Internal energy at 298.15 K (Hartree): -455.129012
Enthalpy at 298.15 K (Hartree): -455.128067
Free energy at 298.15 K (Hartree): -455.172578
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1634.713655756
Atomization energy at 298.15 K (kcal/mol): -1644.177118985
Atomization enthalpy at 298.15 K (kcal/mol): -1653.659407484
Atomization free energy at 298.15 K (kcal/mol): -1519.650467971