Molecule SMILES: CN1C2CC(C=O)=CC12
Rotational constants A, B, C (GHz): 3.42478, 1.14327, 1.11707
Dipole moment mu (Debye): 2.3322
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1161.3514
Zero-point vibrational energy (Hartree): 0.147789
Internal energy at 0 K (Hartree): -401.940417
Internal energy at 298.15 K (Hartree): -401.93237
Enthalpy at 298.15 K (Hartree): -401.931426
Free energy at 298.15 K (Hartree): -401.973033
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1796.0035490441
Atomization energy at 298.15 K (kcal/mol): -1806.9523260761
Atomization enthalpy at 298.15 K (kcal/mol): -1817.028238089
Atomization free energy at 298.15 K (kcal/mol): -1673.592858378