Molecule SMILES: c1nc(no1)CCO
Rotational constants A, B, C (GHz): 7.03483, 1.06668, 0.98416
Dipole moment mu (Debye): 2.2378
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1124.6161
Zero-point vibrational energy (Hartree): 0.107943
Internal energy at 0 K (Hartree): -415.854064
Internal energy at 298.15 K (Hartree): -415.846702
Enthalpy at 298.15 K (Hartree): -415.845758
Free energy at 298.15 K (Hartree): -415.886761
Heat capacity at 298.15 K (cal/mol K): 25.501
Atomization energy at 0 K (kcal/mol): -1360.726911122
Atomization energy at 298.15 K (kcal/mol): -1368.549438316
Atomization enthalpy at 298.15 K (kcal/mol): -1376.253993818
Atomization free energy at 298.15 K (kcal/mol): -1266.986479157