Molecule SMILES: N#CC1COC2COC12
Rotational constants A, B, C (GHz): 3.10069, 1.47955, 1.1661
Dipole moment mu (Debye): 4.2691
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1032.3482
Zero-point vibrational energy (Hartree): 0.126222
Internal energy at 0 K (Hartree): -437.879383
Internal energy at 298.15 K (Hartree): -437.872092
Enthalpy at 298.15 K (Hartree): -437.871148
Free energy at 298.15 K (Hartree): -437.911521
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1621.3709318891
Atomization energy at 298.15 K (kcal/mol): -1631.016372728
Atomization enthalpy at 298.15 K (kcal/mol): -1639.906292731
Atomization free energy at 298.15 K (kcal/mol): -1511.775230021