Molecule SMILES: CC1C2CC3N1C23C#N
Rotational constants A, B, C (GHz): 3.77248, 1.27336, 1.16262
Dipole moment mu (Debye): 4.8735
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1092.8819
Zero-point vibrational energy (Hartree): 0.137129
Internal energy at 0 K (Hartree): -380.822213
Internal energy at 298.15 K (Hartree): -380.814653
Enthalpy at 298.15 K (Hartree): -380.813709
Free energy at 298.15 K (Hartree): -380.8542
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1709.901156627
Atomization energy at 298.15 K (kcal/mol): -1720.2669777981
Atomization enthalpy at 298.15 K (kcal/mol): -1729.749893806
Atomization free energy at 298.15 K (kcal/mol): -1593.7291604391