Molecule SMILES: CC12C3C4N3C1C24C#C
Rotational constants A, B, C (GHz): 2.87732, 1.68246, 1.27426
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 999.984
Zero-point vibrational energy (Hartree): 0.122401
Internal energy at 0 K (Hartree): -363.460981
Internal energy at 298.15 K (Hartree): -363.453275
Enthalpy at 298.15 K (Hartree): -363.45233
Free energy at 298.15 K (Hartree): -363.492905
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1632.171616797
Atomization energy at 298.15 K (kcal/mol): -1641.5578964191
Atomization enthalpy at 298.15 K (kcal/mol): -1650.447188913
Atomization free energy at 298.15 K (kcal/mol): -1522.9536753471