Molecule SMILES: CC1C2CC=CC(=O)N12
Rotational constants A, B, C (GHz): 2.14371, 2.03296, 1.33217
Dipole moment mu (Debye): 4.3081
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1006.7047
Zero-point vibrational energy (Hartree): 0.148892
Internal energy at 0 K (Hartree): -401.965244
Internal energy at 298.15 K (Hartree): -401.957348
Enthalpy at 298.15 K (Hartree): -401.956404
Free energy at 298.15 K (Hartree): -401.997729
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1811.5827149871
Atomization energy at 298.15 K (kcal/mol): -1822.6262458781
Atomization enthalpy at 298.15 K (kcal/mol): -1832.702157891
Atomization free energy at 298.15 K (kcal/mol): -1689.0898206421