Molecule SMILES: CC12CC1C1NC21C#N
Rotational constants A, B, C (GHz): 2.7137, 1.65513, 1.1945
Dipole moment mu (Debye): 3.4019
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1040.4914
Zero-point vibrational energy (Hartree): 0.135891
Internal energy at 0 K (Hartree): -380.804541
Internal energy at 298.15 K (Hartree): -380.796629
Enthalpy at 298.15 K (Hartree): -380.795685
Free energy at 298.15 K (Hartree): -380.836692
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1698.811817579
Atomization energy at 298.15 K (kcal/mol): -1708.9567555821
Atomization enthalpy at 298.15 K (kcal/mol): -1718.43967159
Atomization free energy at 298.15 K (kcal/mol): -1582.7427328671