Molecule SMILES: O=C1COCC2CN2C1
Rotational constants A, B, C (GHz): 2.58235, 1.62523, 1.09889
Dipole moment mu (Debye): 3.6802
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1088.8372
Zero-point vibrational energy (Hartree): 0.148705
Internal energy at 0 K (Hartree): -439.055577
Internal energy at 298.15 K (Hartree): -439.047863
Enthalpy at 298.15 K (Hartree): -439.046919
Free energy at 298.15 K (Hartree): -439.087963
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1731.5916327211
Atomization energy at 298.15 K (kcal/mol): -1742.748742741
Atomization enthalpy at 298.15 K (kcal/mol): -1752.824654754
Atomization free energy at 298.15 K (kcal/mol): -1608.780591313