Molecule SMILES: CC12CC3C(C13)C(=O)N2
Rotational constants A, B, C (GHz): 2.89796, 1.70989, 1.34689
Dipole moment mu (Debye): 4.137
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 987.9465
Zero-point vibrational energy (Hartree): 0.149503
Internal energy at 0 K (Hartree): -401.968059
Internal energy at 298.15 K (Hartree): -401.960849
Enthalpy at 298.15 K (Hartree): -401.959905
Free energy at 298.15 K (Hartree): -401.999244
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1813.3491528221
Atomization energy at 298.15 K (kcal/mol): -1824.8231548871
Atomization enthalpy at 298.15 K (kcal/mol): -1834.8990669
Atomization free energy at 298.15 K (kcal/mol): -1690.0404967771