Molecule SMILES: CC12C3C4N=C1NC2C34
Rotational constants A, B, C (GHz): 2.77728, 2.20904, 1.82036
Dipole moment mu (Debye): 3.8618
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 833.4853
Zero-point vibrational energy (Hartree): 0.13675
Internal energy at 0 K (Hartree): -380.742568
Internal energy at 298.15 K (Hartree): -380.736048
Enthalpy at 298.15 K (Hartree): -380.735104
Free energy at 298.15 K (Hartree): -380.772887
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1659.923202322
Atomization energy at 298.15 K (kcal/mol): -1670.941632853
Atomization enthalpy at 298.15 K (kcal/mol): -1680.424548861
Atomization free energy at 298.15 K (kcal/mol): -1542.7045211221