Molecule SMILES: CCCc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.00094, 0.98058, 0.78919
Dipole moment mu (Debye): 2.6088
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1510.6603
Zero-point vibrational energy (Hartree): 0.183345
Internal energy at 0 K (Hartree): -383.310345
Internal energy at 298.15 K (Hartree): -383.300557
Enthalpy at 298.15 K (Hartree): -383.299613
Free energy at 298.15 K (Hartree): -383.346195
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -2015.523139987
Atomization energy at 298.15 K (kcal/mol): -2028.0450820821
Atomization enthalpy at 298.15 K (kcal/mol): -2039.89998211
Atomization free energy at 298.15 K (kcal/mol): -1875.0332875221