Molecule SMILES: CC12CN1CC21CCC1
Rotational constants A, B, C (GHz): 2.86896, 1.40605, 1.23229
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1141.3851
Zero-point vibrational energy (Hartree): 0.19466
Internal energy at 0 K (Hartree): -367.162759
Internal energy at 298.15 K (Hartree): -367.154242
Enthalpy at 298.15 K (Hartree): -367.153298
Free energy at 298.15 K (Hartree): -367.195568
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -2071.515768057
Atomization energy at 298.15 K (kcal/mol): -2085.7244543441
Atomization enthalpy at 298.15 K (kcal/mol): -2098.172350377
Atomization free energy at 298.15 K (kcal/mol): -1922.740286756