Molecule SMILES: O=C1CC23CC2(CO3)N1
Rotational constants A, B, C (GHz): 3.67409, 1.44447, 1.36553
Dipole moment mu (Debye): 2.677
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 961.095
Zero-point vibrational energy (Hartree): 0.125888
Internal energy at 0 K (Hartree): -437.867057
Internal energy at 298.15 K (Hartree): -437.86022
Enthalpy at 298.15 K (Hartree): -437.859276
Free energy at 298.15 K (Hartree): -437.898169
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1613.6362559551
Atomization energy at 298.15 K (kcal/mol): -1623.5665858801
Atomization enthalpy at 298.15 K (kcal/mol): -1632.456505883
Atomization free energy at 298.15 K (kcal/mol): -1503.396729853