Molecule SMILES: OCC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.98585, 1.22155, 0.94904
Dipole moment mu (Debye): 4.3139
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1220.288
Zero-point vibrational energy (Hartree): 0.148332
Internal energy at 0 K (Hartree): -439.080298
Internal energy at 298.15 K (Hartree): -439.071993
Enthalpy at 298.15 K (Hartree): -439.071049
Free energy at 298.15 K (Hartree): -439.113498
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1747.1042827101
Atomization energy at 298.15 K (kcal/mol): -1757.890534911
Atomization enthalpy at 298.15 K (kcal/mol): -1767.966446924
Atomization free energy at 298.15 K (kcal/mol): -1624.804033628