Molecule SMILES: N#CCOC1CCOC1
Rotational constants A, B, C (GHz): 4.18086, 0.79961, 0.77324
Dipole moment mu (Debye): 4.0075
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1489.5727
Zero-point vibrational energy (Hartree): 0.147648
Internal energy at 0 K (Hartree): -439.082794
Internal energy at 298.15 K (Hartree): -439.073929
Enthalpy at 298.15 K (Hartree): -439.072985
Free energy at 298.15 K (Hartree): -439.118263
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1748.670545174
Atomization energy at 298.15 K (kcal/mol): -1759.105392335
Atomization enthalpy at 298.15 K (kcal/mol): -1769.181304348
Atomization free energy at 298.15 K (kcal/mol): -1627.794114013