Molecule SMILES: CCCn1nc(nn1)C
Rotational constants A, B, C (GHz): 4.76234, 0.83423, 0.75384
Dipole moment mu (Debye): 2.7998
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1570.252
Zero-point vibrational energy (Hartree): 0.159556
Internal energy at 0 K (Hartree): -415.396648
Internal energy at 298.15 K (Hartree): -415.387206
Enthalpy at 298.15 K (Hartree): -415.386262
Free energy at 298.15 K (Hartree): -415.432813
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1772.470706526
Atomization energy at 298.15 K (kcal/mol): -1783.431406229
Atomization enthalpy at 298.15 K (kcal/mol): -1794.100314247
Atomization free energy at 298.15 K (kcal/mol): -1644.9332673301