Molecule SMILES: CC(C#N)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.58765, 1.31672, 1.00793
Dipole moment mu (Debye): 1.9657
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1201.3783
Zero-point vibrational energy (Hartree): 0.159018
Internal energy at 0 K (Hartree): -419.192167
Internal energy at 298.15 K (Hartree): -419.182632
Enthalpy at 298.15 K (Hartree): -419.181688
Free energy at 298.15 K (Hartree): -419.226737
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1805.032148536
Atomization energy at 298.15 K (kcal/mol): -1815.9351174111
Atomization enthalpy at 298.15 K (kcal/mol): -1826.604025429
Atomization free energy at 298.15 K (kcal/mol): -1676.8540226511