Molecule SMILES: C1C2OCOCC3C2N13
Rotational constants A, B, C (GHz): 2.68014, 1.99367, 1.44688
Dipole moment mu (Debye): 0.8477
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 923.0232
Zero-point vibrational energy (Hartree): 0.151234
Internal energy at 0 K (Hartree): -439.023324
Internal energy at 298.15 K (Hartree): -439.01677
Enthalpy at 298.15 K (Hartree): -439.015826
Free energy at 298.15 K (Hartree): -439.053956
Heat capacity at 298.15 K (cal/mol K): 27.217
Atomization energy at 0 K (kcal/mol): -1711.3525849441
Atomization energy at 298.15 K (kcal/mol): -1723.2376054041
Atomization enthalpy at 298.15 K (kcal/mol): -1733.313517417
Atomization free energy at 298.15 K (kcal/mol): -1587.44089275