Molecule SMILES: CCCc1cn[nH]n1
Rotational constants A, B, C (GHz): 6.71308, 1.0388, 0.96958
Dipole moment mu (Debye): 0.5515
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1220.9757
Zero-point vibrational energy (Hartree): 0.144328
Internal energy at 0 K (Hartree): -360.05961
Internal energy at 298.15 K (Hartree): -360.051738
Enthalpy at 298.15 K (Hartree): -360.050794
Free energy at 298.15 K (Hartree): -360.093275
Heat capacity at 298.15 K (cal/mol K): 27.786
Atomization energy at 0 K (kcal/mol): -1613.77117039
Atomization energy at 298.15 K (kcal/mol): -1623.939953735
Atomization enthalpy at 298.15 K (kcal/mol): -1633.423497252
Atomization free energy at 298.15 K (kcal/mol): -1500.7856649041