Molecule SMILES: CC12CC3C(N=CO1)C23
Rotational constants A, B, C (GHz): 2.73629, 2.0772, 1.51756
Dipole moment mu (Debye): 2.2854
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 911.1475
Zero-point vibrational energy (Hartree): 0.149754
Internal energy at 0 K (Hartree): -401.939563
Internal energy at 298.15 K (Hartree): -401.932668
Enthalpy at 298.15 K (Hartree): -401.931723
Free energy at 298.15 K (Hartree): -401.970301
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1795.4676563581
Atomization energy at 298.15 K (kcal/mol): -1807.139323758
Atomization enthalpy at 298.15 K (kcal/mol): -1817.214608262
Atomization free energy at 298.15 K (kcal/mol): -1671.8785037901