Molecule SMILES: OC12CC(C1)(C2)NC=O
Rotational constants A, B, C (GHz): 4.06199, 1.06692, 0.98175
Dipole moment mu (Debye): 4.0449
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1217.5317
Zero-point vibrational energy (Hartree): 0.147351
Internal energy at 0 K (Hartree): -439.060866
Internal energy at 298.15 K (Hartree): -439.052369
Enthalpy at 298.15 K (Hartree): -439.051424
Free energy at 298.15 K (Hartree): -439.094524
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1734.910527822
Atomization energy at 298.15 K (kcal/mol): -1745.576298295
Atomization enthalpy at 298.15 K (kcal/mol): -1755.651582799
Atomization free energy at 298.15 K (kcal/mol): -1612.8976778621