Molecule SMILES: c1c(cncn1)CCO
Rotational constants A, B, C (GHz): 4.73467, 0.86123, 0.77627
Dipole moment mu (Debye): 2.4736
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1434.568
Zero-point vibrational energy (Hartree): 0.138022
Internal energy at 0 K (Hartree): -418.05349
Internal energy at 298.15 K (Hartree): -418.04524
Enthalpy at 298.15 K (Hartree): -418.044296
Free energy at 298.15 K (Hartree): -418.087408
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1718.3537028571
Atomization energy at 298.15 K (kcal/mol): -1728.2859153091
Atomization enthalpy at 298.15 K (kcal/mol): -1737.768831317
Atomization free energy at 298.15 K (kcal/mol): -1603.1374028761