Molecule SMILES: C1C2C3OCC4C3C2N14
Rotational constants A, B, C (GHz): 2.92928, 2.16786, 2.04402
Dipole moment mu (Debye): 1.051
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 799.1478
Zero-point vibrational energy (Hartree): 0.151905
Internal energy at 0 K (Hartree): -401.882995
Internal energy at 298.15 K (Hartree): -401.877313
Enthalpy at 298.15 K (Hartree): -401.876369
Free energy at 298.15 K (Hartree): -401.912673
Heat capacity at 298.15 K (cal/mol K): 24.969
Atomization energy at 0 K (kcal/mol): -1759.9707272461
Atomization energy at 298.15 K (kcal/mol): -1772.4035630631
Atomization enthalpy at 298.15 K (kcal/mol): -1782.479475076
Atomization free energy at 298.15 K (kcal/mol): -1635.716415138