Molecule SMILES: OC1CC(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.57258, 1.46723, 1.12229
Dipole moment mu (Debye): 3.0681
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1113.5043
Zero-point vibrational energy (Hartree): 0.147895
Internal energy at 0 K (Hartree): -439.113969
Internal energy at 298.15 K (Hartree): -439.105605
Enthalpy at 298.15 K (Hartree): -439.104661
Free energy at 298.15 K (Hartree): -439.147002
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1768.2331382491
Atomization energy at 298.15 K (kcal/mol): -1778.9823674191
Atomization enthalpy at 298.15 K (kcal/mol): -1789.0582794321
Atomization free energy at 298.15 K (kcal/mol): -1645.828095164