Molecule SMILES: N=C1CCOC(=O)N1
Rotational constants A, B, C (GHz): 3.63337, 1.95703, 1.32137
Dipole moment mu (Debye): 2.196
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 868.9787
Zero-point vibrational energy (Hartree): 0.109961
Internal energy at 0 K (Hartree): -415.921572
Internal energy at 298.15 K (Hartree): -415.914915
Enthalpy at 298.15 K (Hartree): -415.913971
Free energy at 298.15 K (Hartree): -415.952657
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1403.0887886941
Atomization energy at 298.15 K (kcal/mol): -1411.353709733
Atomization enthalpy at 298.15 K (kcal/mol): -1419.058265235
Atomization free energy at 298.15 K (kcal/mol): -1308.336812221