Molecule SMILES: C1NC11COCC11CN1
Rotational constants A, B, C (GHz): 2.10872, 2.03319, 1.2695
Dipole moment mu (Debye): 2.9053
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1030.6518
Zero-point vibrational energy (Hartree): 0.160963
Internal energy at 0 K (Hartree): -419.144641
Internal energy at 298.15 K (Hartree): -419.136713
Enthalpy at 298.15 K (Hartree): -419.135769
Free energy at 298.15 K (Hartree): -419.17772
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1775.209155802
Atomization energy at 298.15 K (kcal/mol): -1787.12053164
Atomization enthalpy at 298.15 K (kcal/mol): -1797.789439658
Atomization free energy at 298.15 K (kcal/mol): -1646.095413998