Molecule SMILES: CC1(C#N)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.24053, 1.20908, 1.01147
Dipole moment mu (Debye): 3.8493
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1216.5769
Zero-point vibrational energy (Hartree): 0.121652
Internal energy at 0 K (Hartree): -437.887808
Internal energy at 298.15 K (Hartree): -437.878387
Enthalpy at 298.15 K (Hartree): -437.877443
Free energy at 298.15 K (Hartree): -437.922153
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1626.6576952141
Atomization energy at 298.15 K (kcal/mol): -1634.966541883
Atomization enthalpy at 298.15 K (kcal/mol): -1643.856461886
Atomization free energy at 298.15 K (kcal/mol): -1518.446905709