Molecule SMILES: CC12COC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.70861, 1.57863, 1.26915
Dipole moment mu (Debye): 5.1478
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1040.1378
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -439.108704
Internal energy at 298.15 K (Hartree): -439.100697
Enthalpy at 298.15 K (Hartree): -439.099752
Free energy at 298.15 K (Hartree): -439.141314
Heat capacity at 298.15 K (cal/mol K): 30.397
Atomization energy at 0 K (kcal/mol): -1764.9293033641
Atomization energy at 298.15 K (kcal/mol): -1775.9025532471
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9778377511
Atomization free energy at 298.15 K (kcal/mol): -1642.2588239721