Molecule SMILES: O=C1CNC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.86163, 1.64219, 1.28446
Dipole moment mu (Debye): 3.9923
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1004.995
Zero-point vibrational energy (Hartree): 0.150346
Internal energy at 0 K (Hartree): -439.090832
Internal energy at 298.15 K (Hartree): -439.083564
Enthalpy at 298.15 K (Hartree): -439.08262
Free energy at 298.15 K (Hartree): -439.122589
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1753.714462516
Atomization energy at 298.15 K (kcal/mol): -1765.15144155
Atomization enthalpy at 298.15 K (kcal/mol): -1775.227353563
Atomization free energy at 298.15 K (kcal/mol): -1630.508717947