Molecule SMILES: O=C1C2CC3OCC13N2
Rotational constants A, B, C (GHz): 2.55443, 1.95947, 1.58646
Dipole moment mu (Debye): 2.2902
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 887.6416
Zero-point vibrational energy (Hartree): 0.126044
Internal energy at 0 K (Hartree): -437.802382
Internal energy at 298.15 K (Hartree): -437.795706
Enthalpy at 298.15 K (Hartree): -437.794762
Free energy at 298.15 K (Hartree): -437.833292
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1573.0521113801
Atomization energy at 298.15 K (kcal/mol): -1583.083470254
Atomization enthalpy at 298.15 K (kcal/mol): -1591.973390257
Atomization free energy at 298.15 K (kcal/mol): -1462.68582846