Molecule SMILES: CC12CC3C1N3C(=O)C2
Rotational constants A, B, C (GHz): 3.03657, 1.67011, 1.36287
Dipole moment mu (Debye): 4.3009
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 982.3286
Zero-point vibrational energy (Hartree): 0.148507
Internal energy at 0 K (Hartree): -401.944839
Internal energy at 298.15 K (Hartree): -401.937575
Enthalpy at 298.15 K (Hartree): -401.936631
Free energy at 298.15 K (Hartree): -401.976203
Heat capacity at 298.15 K (cal/mol K): 29.436
Atomization energy at 0 K (kcal/mol): -1798.778393842
Atomization energy at 298.15 K (kcal/mol): -1810.218510421
Atomization enthalpy at 298.15 K (kcal/mol): -1820.294422434
Atomization free energy at 298.15 K (kcal/mol): -1675.5820619081