Molecule SMILES: NC1=CC(=N)OCCC1
Rotational constants A, B, C (GHz): 2.28932, 1.53867, 0.96491
Dipole moment mu (Debye): 4.69
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1216.1166
Zero-point vibrational energy (Hartree): 0.161884
Internal energy at 0 K (Hartree): -419.229064
Internal energy at 298.15 K (Hartree): -419.220663
Enthalpy at 298.15 K (Hartree): -419.219719
Free energy at 298.15 K (Hartree): -419.262112
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1828.185348109
Atomization energy at 298.15 K (kcal/mol): -1839.79991219
Atomization enthalpy at 298.15 K (kcal/mol): -1850.468820208
Atomization free energy at 298.15 K (kcal/mol): -1699.052153526