Molecule SMILES: CCCc1cn(nn1)C
Rotational constants A, B, C (GHz): 5.60617, 0.74982, 0.70424
Dipole moment mu (Debye): 4.1044
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1681.5044
Zero-point vibrational energy (Hartree): 0.171283
Internal energy at 0 K (Hartree): -399.34361
Internal energy at 298.15 K (Hartree): -399.334065
Enthalpy at 298.15 K (Hartree): -399.333121
Free energy at 298.15 K (Hartree): -399.379374
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1887.793055528
Atomization energy at 298.15 K (kcal/mol): -1899.5783020571
Atomization enthalpy at 298.15 K (kcal/mol): -1910.84020608
Atomization free energy at 298.15 K (kcal/mol): -1753.626611256