Molecule SMILES: CC1C2C3C4N3C1C24C
Rotational constants A, B, C (GHz): 2.9047, 1.77705, 1.43921
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 996.5649
Zero-point vibrational energy (Hartree): 0.171501
Internal energy at 0 K (Hartree): -365.936328
Internal energy at 298.15 K (Hartree): -365.928707
Enthalpy at 298.15 K (Hartree): -365.927763
Free energy at 298.15 K (Hartree): -365.967897
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1929.770897592
Atomization energy at 298.15 K (kcal/mol): -1942.764726455
Atomization enthalpy at 298.15 K (kcal/mol): -1954.026630478
Atomization free energy at 298.15 K (kcal/mol): -1793.5882669031