Molecule SMILES: CC(C)C12CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.49397, 1.09968, 0.97416
Dipole moment mu (Debye): 4.0409
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1279.6049
Zero-point vibrational energy (Hartree): 0.170289
Internal energy at 0 K (Hartree): -403.153271
Internal energy at 298.15 K (Hartree): -403.144313
Enthalpy at 298.15 K (Hartree): -403.143369
Free energy at 298.15 K (Hartree): -403.186876
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1929.2287298161
Atomization energy at 298.15 K (kcal/mol): -1941.3829516371
Atomization enthalpy at 298.15 K (kcal/mol): -1952.64485566
Atomization free energy at 298.15 K (kcal/mol): -1794.0676837791