Molecule SMILES: CC12CCC1=CC(=O)N2
Rotational constants A, B, C (GHz): 3.13755, 1.45875, 1.18565
Dipole moment mu (Debye): 4.596
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1072.743
Zero-point vibrational energy (Hartree): 0.149038
Internal energy at 0 K (Hartree): -401.975024
Internal energy at 298.15 K (Hartree): -401.967345
Enthalpy at 298.15 K (Hartree): -401.966401
Free energy at 298.15 K (Hartree): -402.006786
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1817.7197530071
Atomization energy at 298.15 K (kcal/mol): -1828.8994533511
Atomization enthalpy at 298.15 K (kcal/mol): -1838.975365364
Atomization free energy at 298.15 K (kcal/mol): -1694.7731696551