Molecule SMILES: O=C1CN2CCC2CO1
Rotational constants A, B, C (GHz): 2.89945, 1.59062, 1.34452
Dipole moment mu (Debye): 3.6612
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 997.9263
Zero-point vibrational energy (Hartree): 0.150048
Internal energy at 0 K (Hartree): -439.097537
Internal energy at 298.15 K (Hartree): -439.09017
Enthalpy at 298.15 K (Hartree): -439.089225
Free energy at 298.15 K (Hartree): -439.129626
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1757.921910361
Atomization energy at 298.15 K (kcal/mol): -1769.2967660041
Atomization enthalpy at 298.15 K (kcal/mol): -1779.372050508
Atomization free energy at 298.15 K (kcal/mol): -1634.92449878