Molecule SMILES: OC1CC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.44755, 1.58665, 1.07377
Dipole moment mu (Debye): 3.7969
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1107.2795
Zero-point vibrational energy (Hartree): 0.149172
Internal energy at 0 K (Hartree): -439.089773
Internal energy at 298.15 K (Hartree): -439.081837
Enthalpy at 298.15 K (Hartree): -439.080893
Free energy at 298.15 K (Hartree): -439.122577
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1753.0499304851
Atomization energy at 298.15 K (kcal/mol): -1764.0677335071
Atomization enthalpy at 298.15 K (kcal/mol): -1774.14364552
Atomization free energy at 298.15 K (kcal/mol): -1630.501187839