Molecule SMILES: c1c(ocn1)NCCO
Rotational constants A, B, C (GHz): 5.72545, 0.78325, 0.7052
Dipole moment mu (Debye): 4.3339
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1540.3488
Zero-point vibrational energy (Hartree): 0.137143
Internal energy at 0 K (Hartree): -455.157375
Internal energy at 298.15 K (Hartree): -455.148765
Enthalpy at 298.15 K (Hartree): -455.147821
Free energy at 298.15 K (Hartree): -455.191899
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1646.866622559
Atomization energy at 298.15 K (kcal/mol): -1656.572304262
Atomization enthalpy at 298.15 K (kcal/mol): -1666.05522027
Atomization free energy at 298.15 K (kcal/mol): -1531.77456936