Molecule SMILES: CC12CC3C1NC(=O)C23
Rotational constants A, B, C (GHz): 2.91649, 1.60657, 1.41476
Dipole moment mu (Debye): 3.7953
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 986.0933
Zero-point vibrational energy (Hartree): 0.149256
Internal energy at 0 K (Hartree): -401.945623
Internal energy at 298.15 K (Hartree): -401.938325
Enthalpy at 298.15 K (Hartree): -401.93738
Free energy at 298.15 K (Hartree): -401.97699
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1799.2703608981
Atomization energy at 298.15 K (kcal/mol): -1810.6891421711
Atomization enthalpy at 298.15 K (kcal/mol): -1820.764426675
Atomization free energy at 298.15 K (kcal/mol): -1676.0759114911