Molecule SMILES: CC1C2N3CC3C12C#N
Rotational constants A, B, C (GHz): 2.61536, 1.53173, 1.18018
Dipole moment mu (Debye): 4.2517
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1073.9802
Zero-point vibrational energy (Hartree): 0.136313
Internal energy at 0 K (Hartree): -380.789221
Internal energy at 298.15 K (Hartree): -380.781309
Enthalpy at 298.15 K (Hartree): -380.780365
Free energy at 298.15 K (Hartree): -380.821563
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1689.198379699
Atomization energy at 298.15 K (kcal/mol): -1699.3433177021
Atomization enthalpy at 298.15 K (kcal/mol): -1708.82623371
Atomization free energy at 298.15 K (kcal/mol): -1573.2491492061