Molecule SMILES: CC12C3C4C(C1C4=O)N23
Rotational constants A, B, C (GHz): 3.21564, 1.72047, 1.43315
Dipole moment mu (Debye): 1.2544
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 925.8663
Zero-point vibrational energy (Hartree): 0.124862
Internal energy at 0 K (Hartree): -400.680994
Internal energy at 298.15 K (Hartree): -400.674173
Enthalpy at 298.15 K (Hartree): -400.673229
Free energy at 298.15 K (Hartree): -400.712145
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1633.5559016511
Atomization energy at 298.15 K (kcal/mol): -1643.4968992291
Atomization enthalpy at 298.15 K (kcal/mol): -1652.386819232
Atomization free energy at 298.15 K (kcal/mol): -1523.5968720721