Molecule SMILES: CC1(C)OC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.08126, 1.71896, 1.29585
Dipole moment mu (Debye): 5.3272
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1065.9624
Zero-point vibrational energy (Hartree): 0.146049
Internal energy at 0 K (Hartree): -439.092094
Internal energy at 298.15 K (Hartree): -439.083265
Enthalpy at 298.15 K (Hartree): -439.082321
Free energy at 298.15 K (Hartree): -439.125254
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1754.506378874
Atomization energy at 298.15 K (kcal/mol): -1764.963816359
Atomization enthalpy at 298.15 K (kcal/mol): -1775.039728372
Atomization free energy at 298.15 K (kcal/mol): -1632.181029432