Molecule SMILES: C1C2OC3C4C2N4CC13
Rotational constants A, B, C (GHz): 2.85057, 2.33196, 1.99318
Dipole moment mu (Debye): 0.9768
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 793.3818
Zero-point vibrational energy (Hartree): 0.153237
Internal energy at 0 K (Hartree): -401.929609
Internal energy at 298.15 K (Hartree): -401.924208
Enthalpy at 298.15 K (Hartree): -401.923264
Free energy at 298.15 K (Hartree): -401.95901
Heat capacity at 298.15 K (cal/mol K): 24.44
Atomization energy at 0 K (kcal/mol): -1789.2214317721
Atomization energy at 298.15 K (kcal/mol): -1801.8305976181
Atomization enthalpy at 298.15 K (kcal/mol): -1811.906509631
Atomization free energy at 298.15 K (kcal/mol): -1664.793299671