Molecule SMILES: COC1=NCC(CO)N1
Rotational constants A, B, C (GHz): 3.29249, 1.0364, 0.88132
Dipole moment mu (Debye): 2.1994
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1356.7022
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -456.353286
Internal energy at 298.15 K (Hartree): -456.344046
Enthalpy at 298.15 K (Hartree): -456.343102
Free energy at 298.15 K (Hartree): -456.387703
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1769.4599183441
Atomization energy at 298.15 K (kcal/mol): -1780.547374865
Atomization enthalpy at 298.15 K (kcal/mol): -1791.216282883
Atomization free energy at 298.15 K (kcal/mol): -1640.9297599101