Molecule SMILES: CC12OC(=O)C1(N)C2N
Rotational constants A, B, C (GHz): 2.38535, 1.52292, 1.24005
Dipole moment mu (Debye): 3.9351
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1070.0736
Zero-point vibrational energy (Hartree): 0.135332
Internal energy at 0 K (Hartree): -455.134552
Internal energy at 298.15 K (Hartree): -455.125419
Enthalpy at 298.15 K (Hartree): -455.124475
Free energy at 298.15 K (Hartree): -455.167953
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1632.5449846521
Atomization energy at 298.15 K (kcal/mol): -1641.9224791481
Atomization enthalpy at 298.15 K (kcal/mol): -1651.4053951561
Atomization free energy at 298.15 K (kcal/mol): -1516.7482388461