Molecule SMILES: O=C1CNC23CC12OC3
Rotational constants A, B, C (GHz): 2.6465, 1.90076, 1.46184
Dipole moment mu (Debye): 3.2906
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 914.7767
Zero-point vibrational energy (Hartree): 0.125253
Internal energy at 0 K (Hartree): -437.821189
Internal energy at 298.15 K (Hartree): -437.814131
Enthalpy at 298.15 K (Hartree): -437.813187
Free energy at 298.15 K (Hartree): -437.852614
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1584.853673143
Atomization energy at 298.15 K (kcal/mol): -1594.645323579
Atomization enthalpy at 298.15 K (kcal/mol): -1603.5352435821
Atomization free energy at 298.15 K (kcal/mol): -1474.8105573581