Molecule SMILES: CN1C2CC=CC(=O)C12
Rotational constants A, B, C (GHz): 2.27317, 1.78603, 1.36195
Dipole moment mu (Debye): 4.0108
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1013.6689
Zero-point vibrational energy (Hartree): 0.148684
Internal energy at 0 K (Hartree): -401.949356
Internal energy at 298.15 K (Hartree): -401.941446
Enthalpy at 298.15 K (Hartree): -401.940501
Free energy at 298.15 K (Hartree): -401.981677
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1801.6128519951
Atomization energy at 298.15 K (kcal/mol): -1812.64759776
Atomization enthalpy at 298.15 K (kcal/mol): -1822.722882264
Atomization free energy at 298.15 K (kcal/mol): -1679.017046174