Molecule SMILES: N#CC12OC3CC1NC23
Rotational constants A, B, C (GHz): 3.39366, 1.62364, 1.40316
Dipole moment mu (Debye): 5.46
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 919.4103
Zero-point vibrational energy (Hartree): 0.115173
Internal energy at 0 K (Hartree): -416.758115
Internal energy at 298.15 K (Hartree): -416.751766
Enthalpy at 298.15 K (Hartree): -416.750822
Free energy at 298.15 K (Hartree): -416.788827
Heat capacity at 298.15 K (cal/mol K): 25.672
Atomization energy at 0 K (kcal/mol): -1533.345851896
Atomization energy at 298.15 K (kcal/mol): -1542.693853469
Atomization enthalpy at 298.15 K (kcal/mol): -1550.990777467
Atomization free energy at 298.15 K (kcal/mol): -1429.488719833