Molecule SMILES: CCCn1c(ncn1)C
Rotational constants A, B, C (GHz): 3.10508, 1.0625, 0.84617
Dipole moment mu (Debye): 3.4315
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1414.587
Zero-point vibrational energy (Hartree): 0.172104
Internal energy at 0 K (Hartree): -399.373863
Internal energy at 298.15 K (Hartree): -399.364494
Enthalpy at 298.15 K (Hartree): -399.36355
Free energy at 298.15 K (Hartree): -399.409161
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1906.777085305
Atomization energy at 298.15 K (kcal/mol): -1918.672773418
Atomization enthalpy at 298.15 K (kcal/mol): -1929.934677441
Atomization free energy at 298.15 K (kcal/mol): -1772.318221839