Molecule SMILES: OC12CC3(C1)NC(=O)C23
Rotational constants A, B, C (GHz): 3.40468, 1.40978, 1.20102
Dipole moment mu (Debye): 4.334
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1023.4732
Zero-point vibrational energy (Hartree): 0.124146
Internal energy at 0 K (Hartree): -437.782226
Internal energy at 298.15 K (Hartree): -437.77493
Enthalpy at 298.15 K (Hartree): -437.773985
Free energy at 298.15 K (Hartree): -437.813693
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1560.404039976
Atomization energy at 298.15 K (kcal/mol): -1570.0463432701
Atomization enthalpy at 298.15 K (kcal/mol): -1578.935635764
Atomization free energy at 298.15 K (kcal/mol): -1450.387279569