Molecule SMILES: NC1(C#N)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.13201, 1.31252, 1.16061
Dipole moment mu (Debye): 4.3818
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1025.6581
Zero-point vibrational energy (Hartree): 0.112407
Internal energy at 0 K (Hartree): -416.716849
Internal energy at 298.15 K (Hartree): -416.70941
Enthalpy at 298.15 K (Hartree): -416.708466
Free energy at 298.15 K (Hartree): -416.748438
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1507.451065502
Atomization energy at 298.15 K (kcal/mol): -1516.115082265
Atomization enthalpy at 298.15 K (kcal/mol): -1524.412006263
Atomization free energy at 298.15 K (kcal/mol): -1404.144258832