Molecule SMILES: O=C1OC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.99277, 1.94828, 1.65179
Dipole moment mu (Debye): 3.6113
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 850.3722
Zero-point vibrational energy (Hartree): 0.127376
Internal energy at 0 K (Hartree): -437.866583
Internal energy at 298.15 K (Hartree): -437.860496
Enthalpy at 298.15 K (Hartree): -437.859552
Free energy at 298.15 K (Hartree): -437.896888
Heat capacity at 298.15 K (cal/mol K): 25.212
Atomization energy at 0 K (kcal/mol): -1613.3388166891
Atomization energy at 298.15 K (kcal/mol): -1623.739778364
Atomization enthalpy at 298.15 K (kcal/mol): -1632.629698367
Atomization free energy at 298.15 K (kcal/mol): -1502.592890824