Molecule SMILES: OCC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 3.96259, 1.10045, 0.98361
Dipole moment mu (Debye): 4.075
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1207.4415
Zero-point vibrational energy (Hartree): 0.1489
Internal energy at 0 K (Hartree): -439.112277
Internal energy at 298.15 K (Hartree): -439.103868
Enthalpy at 298.15 K (Hartree): -439.102924
Free energy at 298.15 K (Hartree): -439.145455
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1767.1713930211
Atomization energy at 298.15 K (kcal/mol): -1777.8923842861
Atomization enthalpy at 298.15 K (kcal/mol): -1787.968296299
Atomization free energy at 298.15 K (kcal/mol): -1644.8573387411