Molecule SMILES: C1C23CC4NC4C12CO3
Rotational constants A, B, C (GHz): 3.36531, 1.70159, 1.57906
Dipole moment mu (Debye): 2.5669
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 907.2881
Zero-point vibrational energy (Hartree): 0.150196
Internal energy at 0 K (Hartree): -401.867289
Internal energy at 298.15 K (Hartree): -401.860742
Enthalpy at 298.15 K (Hartree): -401.859797
Free energy at 298.15 K (Hartree): -401.897741
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1750.1150708921
Atomization energy at 298.15 K (kcal/mol): -1762.0051114241
Atomization enthalpy at 298.15 K (kcal/mol): -1772.080395928
Atomization free energy at 298.15 K (kcal/mol): -1626.34645075