Molecule SMILES: c1nc(on1)CCCO
Rotational constants A, B, C (GHz): 5.65528, 0.67884, 0.64998
Dipole moment mu (Debye): 3.0836
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1683.7413
Zero-point vibrational energy (Hartree): 0.136169
Internal energy at 0 K (Hartree): -455.143799
Internal energy at 298.15 K (Hartree): -455.134951
Enthalpy at 298.15 K (Hartree): -455.134006
Free energy at 298.15 K (Hartree): -455.179451
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1638.3475603751
Atomization energy at 298.15 K (kcal/mol): -1647.903894936
Atomization enthalpy at 298.15 K (kcal/mol): -1657.386183435
Atomization free energy at 298.15 K (kcal/mol): -1523.963337328