Molecule SMILES: CC12CC1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.6586, 1.62071, 1.173
Dipole moment mu (Debye): 0.79
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1060.6452
Zero-point vibrational energy (Hartree): 0.137444
Internal energy at 0 K (Hartree): -418.061421
Internal energy at 298.15 K (Hartree): -418.053476
Enthalpy at 298.15 K (Hartree): -418.052532
Free energy at 298.15 K (Hartree): -418.093698
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1723.330476736
Atomization energy at 298.15 K (kcal/mol): -1733.454079433
Atomization enthalpy at 298.15 K (kcal/mol): -1742.936995441
Atomization free energy at 298.15 K (kcal/mol): -1607.0844344861