Molecule SMILES: COC1=NCC(=O)CN1
Rotational constants A, B, C (GHz): 4.30746, 1.05656, 0.87948
Dipole moment mu (Debye): 3.0263
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1283.3201
Zero-point vibrational energy (Hartree): 0.136474
Internal energy at 0 K (Hartree): -455.174792
Internal energy at 298.15 K (Hartree): -455.166118
Enthalpy at 298.15 K (Hartree): -455.165174
Free energy at 298.15 K (Hartree): -455.20892
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1657.7959468121
Atomization energy at 298.15 K (kcal/mol): -1667.4614679391
Atomization enthalpy at 298.15 K (kcal/mol): -1676.944383947
Atomization free energy at 298.15 K (kcal/mol): -1542.455400049