Molecule SMILES: CC12CN1C(=O)C(O)C2
Rotational constants A, B, C (GHz): 2.82374, 1.45635, 1.14979
Dipole moment mu (Debye): 3.5267
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1099.5121
Zero-point vibrational energy (Hartree): 0.147256
Internal energy at 0 K (Hartree): -439.094536
Internal energy at 298.15 K (Hartree): -439.086198
Enthalpy at 298.15 K (Hartree): -439.085254
Free energy at 298.15 K (Hartree): -439.127267
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1756.038755852
Atomization energy at 298.15 K (kcal/mol): -1766.8043002561
Atomization enthalpy at 298.15 K (kcal/mol): -1776.880212269
Atomization free energy at 298.15 K (kcal/mol): -1633.444205049