Molecule SMILES: C1CC12C=CC(=O)CN2
Rotational constants A, B, C (GHz): 4.03283, 1.19159, 1.02013
Dipole moment mu (Debye): 3.6123
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1171.6414
Zero-point vibrational energy (Hartree): 0.149361
Internal energy at 0 K (Hartree): -401.958967
Internal energy at 298.15 K (Hartree): -401.951273
Enthalpy at 298.15 K (Hartree): -401.950329
Free energy at 298.15 K (Hartree): -401.991185
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1807.643840994
Atomization energy at 298.15 K (kcal/mol): -1818.814128703
Atomization enthalpy at 298.15 K (kcal/mol): -1828.890040716
Atomization free energy at 298.15 K (kcal/mol): -1684.983401746