Molecule SMILES: O=C1CNC2CCC2O1
Rotational constants A, B, C (GHz): 3.49965, 1.39769, 1.1057
Dipole moment mu (Debye): 4.7219
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1092.3175
Zero-point vibrational energy (Hartree): 0.150235
Internal energy at 0 K (Hartree): -439.103343
Internal energy at 298.15 K (Hartree): -439.095953
Enthalpy at 298.15 K (Hartree): -439.095009
Free energy at 298.15 K (Hartree): -439.135393
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1761.565227615
Atomization energy at 298.15 K (kcal/mol): -1772.925650551
Atomization enthalpy at 298.15 K (kcal/mol): -1783.001562564
Atomization free energy at 298.15 K (kcal/mol): -1638.5433431831