Molecule SMILES: O=C1OCCC2CCN12
Rotational constants A, B, C (GHz): 2.38939, 1.97219, 1.1723
Dipole moment mu (Debye): 5.3407
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1036.7484
Zero-point vibrational energy (Hartree): 0.150798
Internal energy at 0 K (Hartree): -439.121024
Internal energy at 298.15 K (Hartree): -439.113671
Enthalpy at 298.15 K (Hartree): -439.112727
Free energy at 298.15 K (Hartree): -439.153028
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1772.6602142441
Atomization energy at 298.15 K (kcal/mol): -1784.0438550131
Atomization enthalpy at 298.15 K (kcal/mol): -1794.119767026
Atomization free energy at 298.15 K (kcal/mol): -1649.609464398