Molecule SMILES: O=C1CCC2OC2CN1
Rotational constants A, B, C (GHz): 3.22919, 1.33983, 1.0289
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1132.6913
Zero-point vibrational energy (Hartree): 0.149982
Internal energy at 0 K (Hartree): -439.103298
Internal energy at 298.15 K (Hartree): -439.095555
Enthalpy at 298.15 K (Hartree): -439.09461
Free energy at 298.15 K (Hartree): -439.135837
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1761.5369897101
Atomization energy at 298.15 K (kcal/mol): -1772.675901969
Atomization enthalpy at 298.15 K (kcal/mol): -1782.751186473
Atomization free energy at 298.15 K (kcal/mol): -1638.821957179