Molecule SMILES: CC(C#N)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.87587, 0.93606, 0.92296
Dipole moment mu (Debye): 5.5153
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1399.3627
Zero-point vibrational energy (Hartree): 0.169496
Internal energy at 0 K (Hartree): -403.149053
Internal energy at 298.15 K (Hartree): -403.138943
Enthalpy at 298.15 K (Hartree): -403.137999
Free energy at 298.15 K (Hartree): -403.18457
Heat capacity at 298.15 K (cal/mol K): 36.389
Atomization energy at 0 K (kcal/mol): -1926.581896854
Atomization energy at 298.15 K (kcal/mol): -1938.013228307
Atomization enthalpy at 298.15 K (kcal/mol): -1949.27513233
Atomization free energy at 298.15 K (kcal/mol): -1792.620648025