Molecule SMILES: CCC12CN1C1CC21C
Rotational constants A, B, C (GHz): 2.7953, 1.44961, 1.10902
Dipole moment mu (Debye): 1.5888
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1194.1331
Zero-point vibrational energy (Hartree): 0.193423
Internal energy at 0 K (Hartree): -367.136208
Internal energy at 298.15 K (Hartree): -367.127217
Enthalpy at 298.15 K (Hartree): -367.126272
Free energy at 298.15 K (Hartree): -367.169448
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -2054.854776598
Atomization energy at 298.15 K (kcal/mol): -2068.766023619
Atomization enthalpy at 298.15 K (kcal/mol): -2081.213292143
Atomization free energy at 298.15 K (kcal/mol): -1906.349751676