Molecule SMILES: O=C1CNC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.98498, 1.47794, 1.13415
Dipole moment mu (Debye): 2.0673
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1050.3567
Zero-point vibrational energy (Hartree): 0.126152
Internal energy at 0 K (Hartree): -437.934428
Internal energy at 298.15 K (Hartree): -437.926859
Enthalpy at 298.15 K (Hartree): -437.925915
Free energy at 298.15 K (Hartree): -437.966863
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1655.9121647941
Atomization energy at 298.15 K (kcal/mol): -1665.383158131
Atomization enthalpy at 298.15 K (kcal/mol): -1674.273078134
Atomization free energy at 298.15 K (kcal/mol): -1546.502833099