Molecule SMILES: CC(C1CC1)C1CN1C
Rotational constants A, B, C (GHz): 2.37733, 1.20734, 0.89268
Dipole moment mu (Debye): 1.1608
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1406.5824
Zero-point vibrational energy (Hartree): 0.216514
Internal energy at 0 K (Hartree): -368.367449
Internal energy at 298.15 K (Hartree): -368.35742
Enthalpy at 298.15 K (Hartree): -368.356476
Free energy at 298.15 K (Hartree): -368.4025
Heat capacity at 298.15 K (cal/mol K): 37.96
Atomization energy at 0 K (kcal/mol): -2199.6179653531
Atomization energy at 298.15 K (kcal/mol): -2214.6549635201
Atomization enthalpy at 298.15 K (kcal/mol): -2228.288851563
Atomization free energy at 298.15 K (kcal/mol): -2038.878397458