Molecule SMILES: CCc1cn(nn1)CC
Rotational constants A, B, C (GHz): 4.91879, 0.84881, 0.79359
Dipole moment mu (Debye): 4.215
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1542.3823
Zero-point vibrational energy (Hartree): 0.171396
Internal energy at 0 K (Hartree): -399.346105
Internal energy at 298.15 K (Hartree): -399.336657
Enthalpy at 298.15 K (Hartree): -399.335713
Free energy at 298.15 K (Hartree): -399.382048
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1889.3586904831
Atomization energy at 298.15 K (kcal/mol): -1901.2048053851
Atomization enthalpy at 298.15 K (kcal/mol): -1912.466709408
Atomization free energy at 298.15 K (kcal/mol): -1755.304570322