Molecule SMILES: CCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.86808, 1.79135, 1.53772
Dipole moment mu (Debye): 1.4815
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 912.9446
Zero-point vibrational energy (Hartree): 0.165499
Internal energy at 0 K (Hartree): -327.843055
Internal energy at 298.15 K (Hartree): -327.835561
Enthalpy at 298.15 K (Hartree): -327.834617
Free energy at 298.15 K (Hartree): -327.874645
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1775.089301583
Atomization energy at 298.15 K (kcal/mol): -1787.273643836
Atomization enthalpy at 298.15 K (kcal/mol): -1797.943179363
Atomization free energy at 298.15 K (kcal/mol): -1648.046966988