Molecule SMILES: CC12CC3C1N3C2C#C
Rotational constants A, B, C (GHz): 2.56953, 1.67549, 1.34867
Dipole moment mu (Debye): 2.0523
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1019.1341
Zero-point vibrational energy (Hartree): 0.146922
Internal energy at 0 K (Hartree): -364.714067
Internal energy at 298.15 K (Hartree): -364.706154
Enthalpy at 298.15 K (Hartree): -364.70521
Free energy at 298.15 K (Hartree): -364.746085
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1790.642739657
Atomization energy at 298.15 K (kcal/mol): -1801.6762304041
Atomization enthalpy at 298.15 K (kcal/mol): -1811.752142417
Atomization free energy at 298.15 K (kcal/mol): -1668.1128222811