Molecule SMILES: CCCc1cnnn1C
Rotational constants A, B, C (GHz): 3.26033, 1.00897, 0.8251
Dipole moment mu (Debye): 4.9766
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1438.0793
Zero-point vibrational energy (Hartree): 0.171468
Internal energy at 0 K (Hartree): -399.342361
Internal energy at 298.15 K (Hartree): -399.332918
Enthalpy at 298.15 K (Hartree): -399.331973
Free energy at 298.15 K (Hartree): -399.377689
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1887.009296787
Atomization energy at 298.15 K (kcal/mol): -1898.8585492341
Atomization enthalpy at 298.15 K (kcal/mol): -1910.119825748
Atomization free energy at 298.15 K (kcal/mol): -1752.569258591