Molecule SMILES: N#CC12OCC1N1CC21
Rotational constants A, B, C (GHz): 3.09807, 1.62089, 1.33023
Dipole moment mu (Debye): 3.6014
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 952.3758
Zero-point vibrational energy (Hartree): 0.113487
Internal energy at 0 K (Hartree): -416.728213
Internal energy at 298.15 K (Hartree): -416.721319
Enthalpy at 298.15 K (Hartree): -416.720375
Free energy at 298.15 K (Hartree): -416.759459
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1514.582077778
Atomization energy at 298.15 K (kcal/mol): -1523.588086946
Atomization enthalpy at 298.15 K (kcal/mol): -1531.885010944
Atomization free energy at 298.15 K (kcal/mol): -1411.060035521