Molecule SMILES: N=C1OCC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.05368, 1.63228, 1.17311
Dipole moment mu (Debye): 1.218
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 998.8987
Zero-point vibrational energy (Hartree): 0.114061
Internal energy at 0 K (Hartree): -453.946509
Internal energy at 298.15 K (Hartree): -453.939199
Enthalpy at 298.15 K (Hartree): -453.938255
Free energy at 298.15 K (Hartree): -453.978738
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1514.888929679
Atomization energy at 298.15 K (kcal/mol): -1523.633267594
Atomization enthalpy at 298.15 K (kcal/mol): -1531.930191592
Atomization free energy at 298.15 K (kcal/mol): -1411.727705097