Molecule SMILES: N#CC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.44356, 2.01322, 1.63487
Dipole moment mu (Debye): 3.7216
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 735.715
Zero-point vibrational energy (Hartree): 0.070986
Internal energy at 0 K (Hartree): -397.27804
Internal energy at 298.15 K (Hartree): -397.272235
Enthalpy at 298.15 K (Hartree): -397.271291
Free energy at 298.15 K (Hartree): -397.308041
Heat capacity at 298.15 K (cal/mol K): 22.013
Atomization energy at 0 K (kcal/mol): -1148.556078078
Atomization energy at 298.15 K (kcal/mol): -1154.690606062
Atomization enthalpy at 298.15 K (kcal/mol): -1160.616173549
Atomization free energy at 298.15 K (kcal/mol): -1073.488431426