Molecule SMILES: c1c[nH]nc1OCCO
Rotational constants A, B, C (GHz): 5.46923, 0.81033, 0.73882
Dipole moment mu (Debye): 3.2767
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1498.2707
Zero-point vibrational energy (Hartree): 0.137273
Internal energy at 0 K (Hartree): -455.151154
Internal energy at 298.15 K (Hartree): -455.142627
Enthalpy at 298.15 K (Hartree): -455.141683
Free energy at 298.15 K (Hartree): -455.185408
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1642.9628890701
Atomization energy at 298.15 K (kcal/mol): -1652.72065402
Atomization enthalpy at 298.15 K (kcal/mol): -1662.203570028
Atomization free energy at 298.15 K (kcal/mol): -1527.701408441