Molecule SMILES: CC12CN1CC(O)C2O
Rotational constants A, B, C (GHz): 2.36596, 1.71465, 1.27536
Dipole moment mu (Debye): 1.0849
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1059.0614
Zero-point vibrational energy (Hartree): 0.171296
Internal energy at 0 K (Hartree): -440.266658
Internal energy at 298.15 K (Hartree): -440.257935
Enthalpy at 298.15 K (Hartree): -440.25699
Free energy at 298.15 K (Hartree): -440.299406
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1863.7042400361
Atomization energy at 298.15 K (kcal/mol): -1876.005298963
Atomization enthalpy at 298.15 K (kcal/mol): -1887.266575477
Atomization free energy at 298.15 K (kcal/mol): -1727.749395114