Molecule SMILES: C1OCC11C2C3C1CN23
Rotational constants A, B, C (GHz): 4.06952, 1.40328, 1.30093
Dipole moment mu (Debye): 1.3678
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1002.9435
Zero-point vibrational energy (Hartree): 0.14911
Internal energy at 0 K (Hartree): -401.847525
Internal energy at 298.15 K (Hartree): -401.840602
Enthalpy at 298.15 K (Hartree): -401.839658
Free energy at 298.15 K (Hartree): -401.879163
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1737.7129830161
Atomization energy at 298.15 K (kcal/mol): -1749.3670801641
Atomization enthalpy at 298.15 K (kcal/mol): -1759.442992177
Atomization free energy at 298.15 K (kcal/mol): -1614.688588548