Molecule SMILES: N#CC1OC1C1COC1
Rotational constants A, B, C (GHz): 3.38266, 1.01528, 0.8765
Dipole moment mu (Debye): 2.4916
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1292.3997
Zero-point vibrational energy (Hartree): 0.123831
Internal energy at 0 K (Hartree): -437.841488
Internal energy at 298.15 K (Hartree): -437.83314
Enthalpy at 298.15 K (Hartree): -437.832196
Free energy at 298.15 K (Hartree): -437.876217
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1597.5914783341
Atomization energy at 298.15 K (kcal/mol): -1606.57364216
Atomization enthalpy at 298.15 K (kcal/mol): -1615.463562163
Atomization free energy at 298.15 K (kcal/mol): -1489.621652285