Molecule SMILES: O=C1CCN2CC2CO1
Rotational constants A, B, C (GHz): 3.36447, 1.37169, 1.06221
Dipole moment mu (Debye): 4.2965
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1114.2943
Zero-point vibrational energy (Hartree): 0.149482
Internal energy at 0 K (Hartree): -439.085678
Internal energy at 298.15 K (Hartree): -439.07808
Enthalpy at 298.15 K (Hartree): -439.077136
Free energy at 298.15 K (Hartree): -439.118102
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1750.48028113
Atomization energy at 298.15 K (kcal/mol): -1761.710182194
Atomization enthalpy at 298.15 K (kcal/mol): -1771.786094207
Atomization free energy at 298.15 K (kcal/mol): -1627.6930850641