Molecule SMILES: CC1C(=O)OCC11CN1
Rotational constants A, B, C (GHz): 2.7312, 1.53347, 1.10131
Dipole moment mu (Debye): 3.4355
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1098.8028
Zero-point vibrational energy (Hartree): 0.148529
Internal energy at 0 K (Hartree): -439.105595
Internal energy at 298.15 K (Hartree): -439.097439
Enthalpy at 298.15 K (Hartree): -439.096495
Free energy at 298.15 K (Hartree): -439.138453
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1762.9783778831
Atomization energy at 298.15 K (kcal/mol): -1773.8581289251
Atomization enthalpy at 298.15 K (kcal/mol): -1783.934040938
Atomization free energy at 298.15 K (kcal/mol): -1640.4635207231