Molecule SMILES: C1COCCC1(C#N)N
Rotational constants A, B, C (GHz): 2.33852, 1.39962, 1.31275
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1092.2484
Zero-point vibrational energy (Hartree): 0.161486
Internal energy at 0 K (Hartree): -419.224857
Internal energy at 298.15 K (Hartree): -419.21642
Enthalpy at 298.15 K (Hartree): -419.215476
Free energy at 298.15 K (Hartree): -419.257499
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1825.545417746
Atomization energy at 298.15 K (kcal/mol): -1837.137391503
Atomization enthalpy at 298.15 K (kcal/mol): -1847.806299521
Atomization free energy at 298.15 K (kcal/mol): -1696.157454509