Molecule SMILES: c1c(nn[nH]1)OCCO
Rotational constants A, B, C (GHz): 5.65117, 0.80448, 0.73621
Dipole moment mu (Debye): 3.6069
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1480.5702
Zero-point vibrational energy (Hartree): 0.125267
Internal energy at 0 K (Hartree): -471.183646
Internal energy at 298.15 K (Hartree): -471.175313
Enthalpy at 298.15 K (Hartree): -471.174368
Free energy at 298.15 K (Hartree): -471.217919
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1514.7477401541
Atomization energy at 298.15 K (kcal/mol): -1523.7380615971
Atomization enthalpy at 298.15 K (kcal/mol): -1532.627354091
Atomization free energy at 298.15 K (kcal/mol): -1405.875556163