Molecule SMILES: CC12C3CC(=CC1=O)N23
Rotational constants A, B, C (GHz): 2.81155, 2.00828, 1.36336
Dipole moment mu (Debye): 3.6195
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 928.942
Zero-point vibrational energy (Hartree): 0.124147
Internal energy at 0 K (Hartree): -400.678879
Internal energy at 298.15 K (Hartree): -400.67167
Enthalpy at 298.15 K (Hartree): -400.670726
Free energy at 298.15 K (Hartree): -400.710301
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1632.2287201161
Atomization energy at 298.15 K (kcal/mol): -1641.9262442021
Atomization enthalpy at 298.15 K (kcal/mol): -1650.816164205
Atomization free energy at 298.15 K (kcal/mol): -1522.4397454761