Molecule SMILES: CC1C2C(C)N1C2C#N
Rotational constants A, B, C (GHz): 3.36854, 1.21667, 1.00939
Dipole moment mu (Debye): 4.6147
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1212.1379
Zero-point vibrational energy (Hartree): 0.159355
Internal energy at 0 K (Hartree): -381.997145
Internal energy at 298.15 K (Hartree): -381.988367
Enthalpy at 298.15 K (Hartree): -381.987423
Free energy at 298.15 K (Hartree): -382.030796
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1819.329941101
Atomization energy at 298.15 K (kcal/mol): -1830.708561798
Atomization enthalpy at 298.15 K (kcal/mol): -1841.377469816
Atomization free energy at 298.15 K (kcal/mol): -1690.8311581171