Molecule SMILES: CC12C3CC1NC(=O)C23
Rotational constants A, B, C (GHz): 2.83064, 1.57914, 1.41749
Dipole moment mu (Debye): 4.1225
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 998.6952
Zero-point vibrational energy (Hartree): 0.149822
Internal energy at 0 K (Hartree): -401.968058
Internal energy at 298.15 K (Hartree): -401.960729
Enthalpy at 298.15 K (Hartree): -401.959785
Free energy at 298.15 K (Hartree): -401.999527
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1813.348525313
Atomization energy at 298.15 K (kcal/mol): -1824.7478538071
Atomization enthalpy at 298.15 K (kcal/mol): -1834.82376582
Atomization free energy at 298.15 K (kcal/mol): -1690.2180818241