Molecule SMILES: CC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 4.86945, 2.02737, 1.81541
Dipole moment mu (Debye): 2.7411
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 766.0916
Zero-point vibrational energy (Hartree): 0.149329
Internal energy at 0 K (Hartree): -305.841708
Internal energy at 298.15 K (Hartree): -305.834593
Enthalpy at 298.15 K (Hartree): -305.833649
Free energy at 298.15 K (Hartree): -305.872742
Heat capacity at 298.15 K (cal/mol K): 26.893
Atomization energy at 0 K (kcal/mol): -1529.487926564
Atomization energy at 298.15 K (kcal/mol): -1540.131734222
Atomization enthalpy at 298.15 K (kcal/mol): -1549.615905248
Atomization free energy at 298.15 K (kcal/mol): -1417.6011893371