Molecule SMILES: CC1(C#N)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.00876, 1.14255, 1.0899
Dipole moment mu (Debye): 0.7059
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1093.3505
Zero-point vibrational energy (Hartree): 0.099854
Internal energy at 0 K (Hartree): -436.691179
Internal energy at 298.15 K (Hartree): -436.683331
Enthalpy at 298.15 K (Hartree): -436.682387
Free energy at 298.15 K (Hartree): -436.723637
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1503.613847967
Atomization energy at 298.15 K (kcal/mol): -1511.1326608051
Atomization enthalpy at 298.15 K (kcal/mol): -1518.836588798
Atomization free energy at 298.15 K (kcal/mol): -1407.589910751