Molecule SMILES: O=CC1OCC2NC12
Rotational constants A, B, C (GHz): 4.33163, 1.69347, 1.38954
Dipole moment mu (Debye): 4.0751
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 875.067
Zero-point vibrational energy (Hartree): 0.119327
Internal energy at 0 K (Hartree): -399.775675
Internal energy at 298.15 K (Hartree): -399.768736
Enthalpy at 298.15 K (Hartree): -399.767791
Free energy at 298.15 K (Hartree): -399.807451
Heat capacity at 298.15 K (cal/mol K): 25.328
Atomization energy at 0 K (kcal/mol): -1460.141279465
Atomization energy at 298.15 K (kcal/mol): -1469.118423219
Atomization enthalpy at 298.15 K (kcal/mol): -1477.415347217
Atomization free energy at 298.15 K (kcal/mol): -1359.445537744