Molecule SMILES: CC12C3CC(NC1=O)C23
Rotational constants A, B, C (GHz): 2.53093, 2.02039, 1.39517
Dipole moment mu (Debye): 3.7392
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 959.0066
Zero-point vibrational energy (Hartree): 0.149767
Internal energy at 0 K (Hartree): -401.966911
Internal energy at 298.15 K (Hartree): -401.959603
Enthalpy at 298.15 K (Hartree): -401.958658
Free energy at 298.15 K (Hartree): -401.99829
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1812.62877249
Atomization energy at 298.15 K (kcal/mol): -1824.0412786731
Atomization enthalpy at 298.15 K (kcal/mol): -1834.116563177
Atomization free energy at 298.15 K (kcal/mol): -1689.4418531911