Molecule SMILES: CC1C(=O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.66224, 1.25587, 1.10336
Dipole moment mu (Debye): 1.3645
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1138.0094
Zero-point vibrational energy (Hartree): 0.121432
Internal energy at 0 K (Hartree): -437.903237
Internal energy at 298.15 K (Hartree): -437.894093
Enthalpy at 298.15 K (Hartree): -437.893148
Free energy at 298.15 K (Hartree): -437.937245
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1636.3395315751
Atomization energy at 298.15 K (kcal/mol): -1644.822198237
Atomization enthalpy at 298.15 K (kcal/mol): -1653.711490731
Atomization free energy at 298.15 K (kcal/mol): -1527.917271537