Molecule SMILES: CC1(O)C2N3CC2(O)C13
Rotational constants A, B, C (GHz): 2.86246, 1.74676, 1.26251
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1007.2578
Zero-point vibrational energy (Hartree): 0.146368
Internal energy at 0 K (Hartree): -438.990153
Internal energy at 298.15 K (Hartree): -438.98218
Enthalpy at 298.15 K (Hartree): -438.981236
Free energy at 298.15 K (Hartree): -439.02189
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1690.5374839051
Atomization energy at 298.15 K (kcal/mol): -1701.5320690941
Atomization enthalpy at 298.15 K (kcal/mol): -1711.6079811071
Atomization free energy at 298.15 K (kcal/mol): -1567.319189156