Molecule SMILES: CC1(CC=O)OC1C#N
Rotational constants A, B, C (GHz): 5.05448, 0.81892, 0.77361
Dipole moment mu (Debye): 2.0378
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1418.8564
Zero-point vibrational energy (Hartree): 0.120759
Internal energy at 0 K (Hartree): -437.885719
Internal energy at 298.15 K (Hartree): -437.876304
Enthalpy at 298.15 K (Hartree): -437.87536
Free energy at 298.15 K (Hartree): -437.920943
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1625.3468289131
Atomization energy at 298.15 K (kcal/mol): -1633.6594406361
Atomization enthalpy at 298.15 K (kcal/mol): -1642.5493606391
Atomization free energy at 298.15 K (kcal/mol): -1517.6876198191