Molecule SMILES: O=C1CN2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.494, 1.6543, 1.38316
Dipole moment mu (Debye): 4.1727
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 924.2483
Zero-point vibrational energy (Hartree): 0.126562
Internal energy at 0 K (Hartree): -437.875006
Internal energy at 298.15 K (Hartree): -437.868506
Enthalpy at 298.15 K (Hartree): -437.867561
Free energy at 298.15 K (Hartree): -437.905981
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1618.624324996
Atomization energy at 298.15 K (kcal/mol): -1628.766125454
Atomization enthalpy at 298.15 K (kcal/mol): -1637.655417948
Atomization free energy at 298.15 K (kcal/mol): -1508.298830161