Molecule SMILES: O=C1CNC2C3CC12O3
Rotational constants A, B, C (GHz): 2.85455, 1.81681, 1.35939
Dipole moment mu (Debye): 3.7771
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 935.2935
Zero-point vibrational energy (Hartree): 0.125157
Internal energy at 0 K (Hartree): -437.787951
Internal energy at 298.15 K (Hartree): -437.781168
Enthalpy at 298.15 K (Hartree): -437.780224
Free energy at 298.15 K (Hartree): -437.819079
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1563.9965290011
Atomization energy at 298.15 K (kcal/mol): -1573.960744412
Atomization enthalpy at 298.15 K (kcal/mol): -1582.850664415
Atomization free energy at 298.15 K (kcal/mol): -1453.767043043