Molecule SMILES: O=C1COCC2CCN12
Rotational constants A, B, C (GHz): 2.33521, 1.95417, 1.15176
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1047.2963
Zero-point vibrational energy (Hartree): 0.15027
Internal energy at 0 K (Hartree): -439.099856
Internal energy at 298.15 K (Hartree): -439.092372
Enthalpy at 298.15 K (Hartree): -439.091428
Free energy at 298.15 K (Hartree): -439.131964
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1759.3771037321
Atomization energy at 298.15 K (kcal/mol): -1770.6785408221
Atomization enthalpy at 298.15 K (kcal/mol): -1780.754452835
Atomization free energy at 298.15 K (kcal/mol): -1636.391614822