Molecule SMILES: CC1(C=O)C2C3CC3N12
Rotational constants A, B, C (GHz): 4.08248, 1.23557, 1.09631
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1119.8604
Zero-point vibrational energy (Hartree): 0.146623
Internal energy at 0 K (Hartree): -401.858147
Internal energy at 298.15 K (Hartree): -401.850219
Enthalpy at 298.15 K (Hartree): -401.849275
Free energy at 298.15 K (Hartree): -401.890394
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1744.378383614
Atomization energy at 298.15 K (kcal/mol): -1755.401834217
Atomization enthalpy at 298.15 K (kcal/mol): -1765.47774623
Atomization free energy at 298.15 K (kcal/mol): -1621.736142127