Molecule SMILES: CC1(C)C2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.71683, 1.56654, 1.32658
Dipole moment mu (Debye): 4.3411
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1036.5729
Zero-point vibrational energy (Hartree): 0.147272
Internal energy at 0 K (Hartree): -401.969702
Internal energy at 298.15 K (Hartree): -401.961531
Enthalpy at 298.15 K (Hartree): -401.960587
Free energy at 298.15 K (Hartree): -402.001974
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1814.3801501091
Atomization energy at 298.15 K (kcal/mol): -1825.2511160251
Atomization enthalpy at 298.15 K (kcal/mol): -1835.327028038
Atomization free energy at 298.15 K (kcal/mol): -1691.7535963471