Molecule SMILES: OCC12C3C4N3C1C24O
Rotational constants A, B, C (GHz): 2.74861, 1.58209, 1.20652
Dipole moment mu (Debye): 2.2252
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1024.3914
Zero-point vibrational energy (Hartree): 0.123033
Internal energy at 0 K (Hartree): -437.741236
Internal energy at 298.15 K (Hartree): -437.733463
Enthalpy at 298.15 K (Hartree): -437.732519
Free energy at 298.15 K (Hartree): -437.77358
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1534.6824460661
Atomization energy at 298.15 K (kcal/mol): -1544.025427567
Atomization enthalpy at 298.15 K (kcal/mol): -1552.91534757
Atomization free energy at 298.15 K (kcal/mol): -1425.216011052