Molecule SMILES: O=C1CCN2CC(C2)O1
Rotational constants A, B, C (GHz): 2.88055, 1.65613, 1.29754
Dipole moment mu (Debye): 3.1418
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 996.7163
Zero-point vibrational energy (Hartree): 0.149941
Internal energy at 0 K (Hartree): -439.081756
Internal energy at 298.15 K (Hartree): -439.074568
Enthalpy at 298.15 K (Hartree): -439.073624
Free energy at 298.15 K (Hartree): -439.113421
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1748.019190832
Atomization energy at 298.15 K (kcal/mol): -1759.506370586
Atomization enthalpy at 298.15 K (kcal/mol): -1769.582282599
Atomization free energy at 298.15 K (kcal/mol): -1624.7557154351