Molecule SMILES: OCCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.40957, 0.83381, 0.82315
Dipole moment mu (Debye): 2.3741
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1451.6201
Zero-point vibrational energy (Hartree): 0.171277
Internal energy at 0 K (Hartree): -403.039646
Internal energy at 298.15 K (Hartree): -403.031408
Enthalpy at 298.15 K (Hartree): -403.030464
Free energy at 298.15 K (Hartree): -403.0731
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1857.9280196911
Atomization energy at 298.15 K (kcal/mol): -1870.5340479921
Atomization enthalpy at 298.15 K (kcal/mol): -1881.795952015
Atomization free energy at 298.15 K (kcal/mol): -1722.672219795