Molecule SMILES: c1c(nco1)NCCO
Rotational constants A, B, C (GHz): 5.57832, 0.76799, 0.6957
Dipole moment mu (Debye): 2.6169
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1559.8949
Zero-point vibrational energy (Hartree): 0.13711
Internal energy at 0 K (Hartree): -455.158308
Internal energy at 298.15 K (Hartree): -455.149726
Enthalpy at 298.15 K (Hartree): -455.148781
Free energy at 298.15 K (Hartree): -455.192546
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1647.452088456
Atomization energy at 298.15 K (kcal/mol): -1657.175340411
Atomization enthalpy at 298.15 K (kcal/mol): -1666.65762891
Atomization free energy at 298.15 K (kcal/mol): -1532.180567683