Molecule SMILES: CC12C3C4C(C4C1=O)N23
Rotational constants A, B, C (GHz): 2.77741, 2.17752, 1.47324
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 885.5399
Zero-point vibrational energy (Hartree): 0.124888
Internal energy at 0 K (Hartree): -400.708134
Internal energy at 298.15 K (Hartree): -400.701226
Enthalpy at 298.15 K (Hartree): -400.700282
Free energy at 298.15 K (Hartree): -400.739292
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1650.5864959111
Atomization energy at 298.15 K (kcal/mol): -1660.4729002061
Atomization enthalpy at 298.15 K (kcal/mol): -1669.362820209
Atomization free energy at 298.15 K (kcal/mol): -1540.6318588951