Molecule SMILES: O=CC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 3.89848, 1.14247, 1.011
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1158.7014
Zero-point vibrational energy (Hartree): 0.123371
Internal energy at 0 K (Hartree): -437.826305
Internal energy at 298.15 K (Hartree): -437.818563
Enthalpy at 298.15 K (Hartree): -437.817619
Free energy at 298.15 K (Hartree): -437.85885
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1588.0640091871
Atomization energy at 298.15 K (kcal/mol): -1597.4264434671
Atomization enthalpy at 298.15 K (kcal/mol): -1606.31636347
Atomization free energy at 298.15 K (kcal/mol): -1478.723703482