Molecule SMILES: CC(C#N)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.67042, 1.25734, 1.05688
Dipole moment mu (Debye): 5.8409
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1165.171
Zero-point vibrational energy (Hartree): 0.123574
Internal energy at 0 K (Hartree): -437.930381
Internal energy at 298.15 K (Hartree): -437.921784
Enthalpy at 298.15 K (Hartree): -437.92084
Free energy at 298.15 K (Hartree): -437.964237
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1653.3726358711
Atomization energy at 298.15 K (kcal/mol): -1662.1985499561
Atomization enthalpy at 298.15 K (kcal/mol): -1671.088469959
Atomization free energy at 298.15 K (kcal/mol): -1544.8549944651