Molecule SMILES: OC1CN2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.78026, 1.62331, 1.23636
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1036.0512
Zero-point vibrational energy (Hartree): 0.147276
Internal energy at 0 K (Hartree): -438.998608
Internal energy at 298.15 K (Hartree): -438.990658
Enthalpy at 298.15 K (Hartree): -438.989714
Free energy at 298.15 K (Hartree): -439.031665
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1695.8430725
Atomization energy at 298.15 K (kcal/mol): -1706.8520903961
Atomization enthalpy at 298.15 K (kcal/mol): -1716.928002409
Atomization free energy at 298.15 K (kcal/mol): -1573.453089631