Molecule SMILES: C1CC12CC=CC(=O)N2
Rotational constants A, B, C (GHz): 2.8622, 1.48243, 1.10668
Dipole moment mu (Debye): 4.164
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1109.4783
Zero-point vibrational energy (Hartree): 0.149267
Internal energy at 0 K (Hartree): -401.98297
Internal energy at 298.15 K (Hartree): -401.975233
Enthalpy at 298.15 K (Hartree): -401.974288
Free energy at 298.15 K (Hartree): -402.015158
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1822.705939521
Atomization energy at 298.15 K (kcal/mol): -1833.849244343
Atomization enthalpy at 298.15 K (kcal/mol): -1843.924528847
Atomization free energy at 298.15 K (kcal/mol): -1700.026675003