Molecule SMILES: CN(C1COC1)C(=O)N
Rotational constants A, B, C (GHz): 2.95108, 1.21633, 0.99402
Dipole moment mu (Debye): 5.2944
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1230.4457
Zero-point vibrational energy (Hartree): 0.159737
Internal energy at 0 K (Hartree): -456.34696
Internal energy at 298.15 K (Hartree): -456.337581
Enthalpy at 298.15 K (Hartree): -456.336636
Free energy at 298.15 K (Hartree): -456.381688
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1765.4902964101
Atomization energy at 298.15 K (kcal/mol): -1776.49052918
Atomization enthalpy at 298.15 K (kcal/mol): -1787.158809689
Atomization free energy at 298.15 K (kcal/mol): -1637.155293275