Molecule SMILES: COC1=NCC(O)CN1
Rotational constants A, B, C (GHz): 4.32765, 0.99848, 0.83799
Dipole moment mu (Debye): 0.6107
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1363.4774
Zero-point vibrational energy (Hartree): 0.160217
Internal energy at 0 K (Hartree): -456.357468
Internal energy at 298.15 K (Hartree): -456.348205
Enthalpy at 298.15 K (Hartree): -456.347261
Free energy at 298.15 K (Hartree): -456.391531
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1772.084160982
Atomization energy at 298.15 K (kcal/mol): -1783.1571847961
Atomization enthalpy at 298.15 K (kcal/mol): -1793.826092814
Atomization free energy at 298.15 K (kcal/mol): -1643.331864362