Molecule SMILES: CC(O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.55249, 1.70845, 1.3888
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 996.4561
Zero-point vibrational energy (Hartree): 0.164757
Internal energy at 0 K (Hartree): -402.16357
Internal energy at 298.15 K (Hartree): -402.15456
Enthalpy at 298.15 K (Hartree): -402.153616
Free energy at 298.15 K (Hartree): -402.196966
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1702.8636431921
Atomization energy at 298.15 K (kcal/mol): -1714.095426783
Atomization enthalpy at 298.15 K (kcal/mol): -1724.76496231
Atomization free energy at 298.15 K (kcal/mol): -1576.442542507