Molecule SMILES: CC12CN(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 2.76451, 1.70326, 1.26524
Dipole moment mu (Debye): 3.6485
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1017.8069
Zero-point vibrational energy (Hartree): 0.148535
Internal energy at 0 K (Hartree): -439.094988
Internal energy at 298.15 K (Hartree): -439.087468
Enthalpy at 298.15 K (Hartree): -439.086524
Free energy at 298.15 K (Hartree): -439.126658
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1756.3223899201
Atomization energy at 298.15 K (kcal/mol): -1767.6012366861
Atomization enthalpy at 298.15 K (kcal/mol): -1777.677148699
Atomization free energy at 298.15 K (kcal/mol): -1633.0620520681