Molecule SMILES: CC1C(=O)OC1(C)C#N
Rotational constants A, B, C (GHz): 2.43042, 1.33766, 1.15831
Dipole moment mu (Debye): 4.2873
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1122.8691
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -437.930729
Internal energy at 298.15 K (Hartree): -437.921774
Enthalpy at 298.15 K (Hartree): -437.92083
Free energy at 298.15 K (Hartree): -437.96444
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -1653.5910090031
Atomization energy at 298.15 K (kcal/mol): -1662.1922748661
Atomization enthalpy at 298.15 K (kcal/mol): -1671.0821948691
Atomization free energy at 298.15 K (kcal/mol): -1544.9823787921