Molecule SMILES: O=C1CC2OCC3C2N13
Rotational constants A, B, C (GHz): 2.82121, 1.88122, 1.68952
Dipole moment mu (Debye): 3.3327
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 859.5781
Zero-point vibrational energy (Hartree): 0.126707
Internal energy at 0 K (Hartree): -437.891573
Internal energy at 298.15 K (Hartree): -437.885088
Enthalpy at 298.15 K (Hartree): -437.884144
Free energy at 298.15 K (Hartree): -437.92264
Heat capacity at 298.15 K (cal/mol K): 25.749
Atomization energy at 0 K (kcal/mol): -1629.0202665991
Atomization energy at 298.15 K (kcal/mol): -1639.171479692
Atomization enthalpy at 298.15 K (kcal/mol): -1648.061399695
Atomization free energy at 298.15 K (kcal/mol): -1518.752502592