Molecule SMILES: OC1CC2(CO2)C11CN1
Rotational constants A, B, C (GHz): 2.4888, 1.56362, 1.14896
Dipole moment mu (Debye): 1.1547
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1089.9387
Zero-point vibrational energy (Hartree): 0.146994
Internal energy at 0 K (Hartree): -439.015818
Internal energy at 298.15 K (Hartree): -439.007514
Enthalpy at 298.15 K (Hartree): -439.00657
Free energy at 298.15 K (Hartree): -439.048661
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1706.6425023901
Atomization energy at 298.15 K (kcal/mol): -1717.4293821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.505294113
Atomization free energy at 298.15 K (kcal/mol): -1584.118232595