Molecule SMILES: c1[nH]nc(n1)OCCO
Rotational constants A, B, C (GHz): 5.5822, 0.82836, 0.75546
Dipole moment mu (Debye): 3.9184
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1454.1332
Zero-point vibrational energy (Hartree): 0.126095
Internal energy at 0 K (Hartree): -471.21502
Internal energy at 298.15 K (Hartree): -471.20678
Enthalpy at 298.15 K (Hartree): -471.205835
Free energy at 298.15 K (Hartree): -471.249047
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1534.43520752
Atomization energy at 298.15 K (kcal/mol): -1543.4838873
Atomization enthalpy at 298.15 K (kcal/mol): -1552.373179794
Atomization free energy at 298.15 K (kcal/mol): -1425.4086563151