Molecule SMILES: CC(=O)C1NCC2OC12
Rotational constants A, B, C (GHz): 3.14066, 1.26986, 1.2016
Dipole moment mu (Debye): 3.5278
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1105.2554
Zero-point vibrational energy (Hartree): 0.147297
Internal energy at 0 K (Hartree): -439.080553
Internal energy at 298.15 K (Hartree): -439.072178
Enthalpy at 298.15 K (Hartree): -439.071234
Free energy at 298.15 K (Hartree): -439.113938
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1747.2642975051
Atomization energy at 298.15 K (kcal/mol): -1758.006624076
Atomization enthalpy at 298.15 K (kcal/mol): -1768.082536089
Atomization free energy at 298.15 K (kcal/mol): -1625.080137588