Molecule SMILES: O=C1CNC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.22601, 1.51538, 1.1218
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1023.6164
Zero-point vibrational energy (Hartree): 0.114086
Internal energy at 0 K (Hartree): -453.968122
Internal energy at 298.15 K (Hartree): -453.960647
Enthalpy at 298.15 K (Hartree): -453.959703
Free energy at 298.15 K (Hartree): -454.000755
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1528.451281696
Atomization energy at 298.15 K (kcal/mol): -1537.092080626
Atomization enthalpy at 298.15 K (kcal/mol): -1545.389004624
Atomization free energy at 298.15 K (kcal/mol): -1425.5435707501