Molecule SMILES: N#CC12OCC1C1NC21
Rotational constants A, B, C (GHz): 3.04049, 1.63094, 1.33216
Dipole moment mu (Debye): 4.8553
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 952.2465
Zero-point vibrational energy (Hartree): 0.113695
Internal energy at 0 K (Hartree): -416.730471
Internal energy at 298.15 K (Hartree): -416.723572
Enthalpy at 298.15 K (Hartree): -416.722627
Free energy at 298.15 K (Hartree): -416.761746
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1515.9989931001
Atomization energy at 298.15 K (kcal/mol): -1525.001864723
Atomization enthalpy at 298.15 K (kcal/mol): -1533.298161212
Atomization free energy at 298.15 K (kcal/mol): -1412.495148604