Molecule SMILES: CC1C2N3C(C)C2(O)C13
Rotational constants A, B, C (GHz): 2.94748, 1.42053, 1.14316
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1151.7631
Zero-point vibrational energy (Hartree): 0.169711
Internal energy at 0 K (Hartree): -403.060915
Internal energy at 298.15 K (Hartree): -403.05226
Enthalpy at 298.15 K (Hartree): -403.051316
Free energy at 298.15 K (Hartree): -403.093574
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1871.2745086121
Atomization energy at 298.15 K (kcal/mol): -1883.61886566
Atomization enthalpy at 298.15 K (kcal/mol): -1894.880769683
Atomization free energy at 298.15 K (kcal/mol): -1735.519839061