Molecule SMILES: CC(=O)CC1OC1C#N
Rotational constants A, B, C (GHz): 3.40482, 0.89686, 0.75928
Dipole moment mu (Debye): 2.1901
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1451.5748
Zero-point vibrational energy (Hartree): 0.121091
Internal energy at 0 K (Hartree): -437.89302
Internal energy at 298.15 K (Hartree): -437.883601
Enthalpy at 298.15 K (Hartree): -437.882657
Free energy at 298.15 K (Hartree): -437.929085
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1629.9282721221
Atomization energy at 298.15 K (kcal/mol): -1638.238373809
Atomization enthalpy at 298.15 K (kcal/mol): -1647.128293812
Atomization free energy at 298.15 K (kcal/mol): -1522.7967980971