Molecule SMILES: CC(CCO)C(N)C#N
Rotational constants A, B, C (GHz): 3.39311, 0.72336, 0.68769
Dipole moment mu (Debye): 2.699
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1688.3404
Zero-point vibrational energy (Hartree): 0.181473
Internal energy at 0 K (Hartree): -420.41038
Internal energy at 298.15 K (Hartree): -420.39941
Enthalpy at 298.15 K (Hartree): -420.398465
Free energy at 298.15 K (Hartree): -420.446937
Heat capacity at 298.15 K (cal/mol K): 38.831
Atomization energy at 0 K (kcal/mol): -1941.620150039
Atomization energy at 298.15 K (kcal/mol): -1953.399748987
Atomization enthalpy at 298.15 K (kcal/mol): -1965.254021506
Atomization free energy at 298.15 K (kcal/mol): -1801.317922765