Molecule SMILES: OC1C2CNC(=O)C12O
Rotational constants A, B, C (GHz): 2.14867, 1.81255, 1.45781
Dipole moment mu (Debye): 2.3226
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 962.0926
Zero-point vibrational energy (Hartree): 0.124763
Internal energy at 0 K (Hartree): -475.041055
Internal energy at 298.15 K (Hartree): -475.032917
Enthalpy at 298.15 K (Hartree): -475.031972
Free energy at 298.15 K (Hartree): -475.073394
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1586.145714174
Atomization energy at 298.15 K (kcal/mol): -1595.259027381
Atomization enthalpy at 298.15 K (kcal/mol): -1604.148319875
Atomization free energy at 298.15 K (kcal/mol): -1476.4201179431