Molecule SMILES: CC1C2N3C1C(=O)C23C
Rotational constants A, B, C (GHz): 3.00199, 1.52002, 1.16014
Dipole moment mu (Debye): 2.9932
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1095.0019
Zero-point vibrational energy (Hartree): 0.146935
Internal energy at 0 K (Hartree): -401.919936
Internal energy at 298.15 K (Hartree): -401.911686
Enthalpy at 298.15 K (Hartree): -401.910742
Free energy at 298.15 K (Hartree): -401.952491
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1783.151537215
Atomization energy at 298.15 K (kcal/mol): -1793.97292992
Atomization enthalpy at 298.15 K (kcal/mol): -1804.0488419331
Atomization free energy at 298.15 K (kcal/mol): -1660.7025685