Molecule SMILES: OCC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.53971, 1.30837, 1.01377
Dipole moment mu (Debye): 4.1399
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1185.2214
Zero-point vibrational energy (Hartree): 0.136481
Internal energy at 0 K (Hartree): -417.975455
Internal energy at 298.15 K (Hartree): -417.966939
Enthalpy at 298.15 K (Hartree): -417.965995
Free energy at 298.15 K (Hartree): -418.009093
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1669.3860380421
Atomization energy at 298.15 K (kcal/mol): -1679.1513331001
Atomization enthalpy at 298.15 K (kcal/mol): -1688.634249108
Atomization free energy at 298.15 K (kcal/mol): -1553.9940355411