Molecule SMILES: N#CC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 4.27012, 1.33911, 1.2605
Dipole moment mu (Debye): 4.1195
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 968.9214
Zero-point vibrational energy (Hartree): 0.102011
Internal energy at 0 K (Hartree): -436.623357
Internal energy at 298.15 K (Hartree): -436.616951
Enthalpy at 298.15 K (Hartree): -436.616007
Free energy at 298.15 K (Hartree): -436.654207
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1461.054932569
Atomization energy at 298.15 K (kcal/mol): -1469.478613385
Atomization enthalpy at 298.15 K (kcal/mol): -1477.1825413781
Atomization free energy at 298.15 K (kcal/mol): -1364.021960881