Molecule SMILES: O=C1CC2CC=CC1N2
Rotational constants A, B, C (GHz): 2.75917, 1.72101, 1.48382
Dipole moment mu (Debye): 2.3025
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 952.3796
Zero-point vibrational energy (Hartree): 0.151178
Internal energy at 0 K (Hartree): -401.978718
Internal energy at 298.15 K (Hartree): -401.971836
Enthalpy at 298.15 K (Hartree): -401.970892
Free energy at 298.15 K (Hartree): -402.00986
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1820.0377712531
Atomization energy at 298.15 K (kcal/mol): -1831.7175962701
Atomization enthalpy at 298.15 K (kcal/mol): -1841.793508283
Atomization free energy at 298.15 K (kcal/mol): -1696.7021323211