Molecule SMILES: OCC1=NCC(O)CN1
Rotational constants A, B, C (GHz): 4.16085, 0.96941, 0.81185
Dipole moment mu (Debye): 3.2779
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1382.6642
Zero-point vibrational energy (Hartree): 0.160039
Internal energy at 0 K (Hartree): -456.353788
Internal energy at 298.15 K (Hartree): -456.34449
Enthalpy at 298.15 K (Hartree): -456.343546
Free energy at 298.15 K (Hartree): -456.388204
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1769.7749278621
Atomization energy at 298.15 K (kcal/mol): -1780.8259888611
Atomization enthalpy at 298.15 K (kcal/mol): -1791.494896879
Atomization free energy at 298.15 K (kcal/mol): -1641.244141919