Molecule SMILES: CC1(OCC1C#N)C=O
Rotational constants A, B, C (GHz): 2.41959, 1.29173, 1.22855
Dipole moment mu (Debye): 2.5108
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1101.4205
Zero-point vibrational energy (Hartree): 0.121897
Internal energy at 0 K (Hartree): -437.888819
Internal energy at 298.15 K (Hartree): -437.879804
Enthalpy at 298.15 K (Hartree): -437.87886
Free energy at 298.15 K (Hartree): -437.923152
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1627.2921068131
Atomization energy at 298.15 K (kcal/mol): -1635.8557221361
Atomization enthalpy at 298.15 K (kcal/mol): -1644.745642139
Atomization free energy at 298.15 K (kcal/mol): -1519.0737872001