Molecule SMILES: c1cn(c(n1)O)CCO
Rotational constants A, B, C (GHz): 3.3382, 1.05234, 0.85425
Dipole moment mu (Debye): 1.8886
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1317.0186
Zero-point vibrational energy (Hartree): 0.137107
Internal energy at 0 K (Hartree): -455.175253
Internal energy at 298.15 K (Hartree): -455.166504
Enthalpy at 298.15 K (Hartree): -455.16556
Free energy at 298.15 K (Hartree): -455.209638
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1658.085228461
Atomization energy at 298.15 K (kcal/mol): -1667.703686413
Atomization enthalpy at 298.15 K (kcal/mol): -1677.186602421
Atomization free energy at 298.15 K (kcal/mol): -1542.905951511