Molecule SMILES: CC12CC=CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.42708, 1.76579, 1.27663
Dipole moment mu (Debye): 3.8607
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1030.1443
Zero-point vibrational energy (Hartree): 0.148434
Internal energy at 0 K (Hartree): -401.991168
Internal energy at 298.15 K (Hartree): -401.983275
Enthalpy at 298.15 K (Hartree): -401.98233
Free energy at 298.15 K (Hartree): -402.0234
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1827.8502583031
Atomization energy at 298.15 K (kcal/mol): -1838.8956717211
Atomization enthalpy at 298.15 K (kcal/mol): -1848.970956225
Atomization free energy at 298.15 K (kcal/mol): -1705.1986041811