Molecule SMILES: O=C1OCC2C3CC3N12
Rotational constants A, B, C (GHz): 2.88648, 1.91702, 1.43712
Dipole moment mu (Debye): 5.0928
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 904.9269
Zero-point vibrational energy (Hartree): 0.126905
Internal energy at 0 K (Hartree): -437.882457
Internal energy at 298.15 K (Hartree): -437.875791
Enthalpy at 298.15 K (Hartree): -437.874847
Free energy at 298.15 K (Hartree): -437.913746
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1623.2998945551
Atomization energy at 298.15 K (kcal/mol): -1633.337528519
Atomization enthalpy at 298.15 K (kcal/mol): -1642.227448522
Atomization free energy at 298.15 K (kcal/mol): -1513.171437546