Molecule SMILES: CC1CNC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.27237, 1.37936, 1.08601
Dipole moment mu (Debye): 4.1651
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1119.9569
Zero-point vibrational energy (Hartree): 0.149267
Internal energy at 0 K (Hartree): -439.114671
Internal energy at 298.15 K (Hartree): -439.106665
Enthalpy at 298.15 K (Hartree): -439.10572
Free energy at 298.15 K (Hartree): -439.147136
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1768.673649567
Atomization energy at 298.15 K (kcal/mol): -1779.6475269591
Atomization enthalpy at 298.15 K (kcal/mol): -1789.722811463
Atomization free energy at 298.15 K (kcal/mol): -1645.91218137