Molecule SMILES: CC(O)C1CC1(N)C#N
Rotational constants A, B, C (GHz): 2.83571, 1.02021, 0.96736
Dipole moment mu (Debye): 5.1751
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1321.7313
Zero-point vibrational energy (Hartree): 0.158024
Internal energy at 0 K (Hartree): -419.198959
Internal energy at 298.15 K (Hartree): -419.189038
Enthalpy at 298.15 K (Hartree): -419.188093
Free energy at 298.15 K (Hartree): -419.233546
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -1809.2941896641
Atomization energy at 298.15 K (kcal/mol): -1819.954940065
Atomization enthalpy at 298.15 K (kcal/mol): -1830.623220574
Atomization free energy at 298.15 K (kcal/mol): -1681.126731432