Molecule SMILES: CCC12CC1(O)C(=O)N2
Rotational constants A, B, C (GHz): 2.78046, 1.26697, 1.03207
Dipole moment mu (Debye): 3.6675
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1206.2873
Zero-point vibrational energy (Hartree): 0.14621
Internal energy at 0 K (Hartree): -439.078475
Internal energy at 298.15 K (Hartree): -439.069426
Enthalpy at 298.15 K (Hartree): -439.068482
Free energy at 298.15 K (Hartree): -439.112264
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1745.9603338031
Atomization energy at 298.15 K (kcal/mol): -1756.2797193081
Atomization enthalpy at 298.15 K (kcal/mol): -1766.3556313211
Atomization free energy at 298.15 K (kcal/mol): -1624.029687522