Molecule SMILES: CC12COC1C(=O)CN2
Rotational constants A, B, C (GHz): 2.67153, 1.55676, 1.31019
Dipole moment mu (Debye): 3.9262
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1034.4619
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -439.078241
Internal energy at 298.15 K (Hartree): -439.070161
Enthalpy at 298.15 K (Hartree): -439.069217
Free energy at 298.15 K (Hartree): -439.110877
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1745.8134966971
Atomization energy at 298.15 K (kcal/mol): -1756.740938423
Atomization enthalpy at 298.15 K (kcal/mol): -1766.816850436
Atomization free energy at 298.15 K (kcal/mol): -1623.159332539