Molecule SMILES: CC12CC3C(N13)C(=O)C2
Rotational constants A, B, C (GHz): 3.01936, 1.64505, 1.33574
Dipole moment mu (Debye): 2.7931
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 993.879
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -401.946029
Internal energy at 298.15 K (Hartree): -401.938674
Enthalpy at 298.15 K (Hartree): -401.93773
Free energy at 298.15 K (Hartree): -401.977495
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1799.525129552
Atomization energy at 298.15 K (kcal/mol): -1810.9081428121
Atomization enthalpy at 298.15 K (kcal/mol): -1820.984054825
Atomization free energy at 298.15 K (kcal/mol): -1676.392803536