Molecule SMILES: c1nc(no1)OCCO
Rotational constants A, B, C (GHz): 5.69071, 0.81901, 0.74977
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1445.2874
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -491.066819
Internal energy at 298.15 K (Hartree): -491.058753
Enthalpy at 298.15 K (Hartree): -491.057809
Free energy at 298.15 K (Hartree): -491.100779
Heat capacity at 298.15 K (cal/mol K): 28.354
Atomization energy at 0 K (kcal/mol): -1453.7086847061
Atomization energy at 298.15 K (kcal/mol): -1461.977998308
Atomization enthalpy at 298.15 K (kcal/mol): -1470.274922306
Atomization free energy at 298.15 K (kcal/mol): -1351.3776545311