Molecule SMILES: CC1C2CC(C=O)N12
Rotational constants A, B, C (GHz): 3.1032, 2.11077, 1.61398
Dipole moment mu (Debye): 3.1919
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 844.9537
Zero-point vibrational energy (Hartree): 0.141471
Internal energy at 0 K (Hartree): -363.81775
Internal energy at 298.15 K (Hartree): -363.810179
Enthalpy at 298.15 K (Hartree): -363.809235
Free energy at 298.15 K (Hartree): -363.849478
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1622.8769534891
Atomization energy at 298.15 K (kcal/mol): -1633.2352445521
Atomization enthalpy at 298.15 K (kcal/mol): -1642.718788069
Atomization free energy at 298.15 K (kcal/mol): -1509.036153236