Molecule SMILES: CC1C2C3C(C=O)C2N13
Rotational constants A, B, C (GHz): 5.54834, 0.97328, 0.94324
Dipole moment mu (Debye): 3.7546
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1274.33
Zero-point vibrational energy (Hartree): 0.146794
Internal energy at 0 K (Hartree): -401.85655
Internal energy at 298.15 K (Hartree): -401.848678
Enthalpy at 298.15 K (Hartree): -401.847733
Free energy at 298.15 K (Hartree): -401.889178
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1743.3762517411
Atomization energy at 298.15 K (kcal/mol): -1754.4348428481
Atomization enthalpy at 298.15 K (kcal/mol): -1764.510127352
Atomization free energy at 298.15 K (kcal/mol): -1620.9730911831