Molecule SMILES: CC(O)C12CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.619, 1.10354, 0.97586
Dipole moment mu (Debye): 4.4205
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1231.2432
Zero-point vibrational energy (Hartree): 0.146688
Internal energy at 0 K (Hartree): -439.077932
Internal energy at 298.15 K (Hartree): -439.069184
Enthalpy at 298.15 K (Hartree): -439.06824
Free energy at 298.15 K (Hartree): -439.111364
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1745.6195964161
Atomization energy at 298.15 K (kcal/mol): -1756.1278621301
Atomization enthalpy at 298.15 K (kcal/mol): -1766.203774143
Atomization free energy at 298.15 K (kcal/mol): -1623.4649294221